Catalog exploration ranks

StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.

Derivative structure exploration tiers

Rule-based Catalog Exploration Score from SMILES similarity, approved/clinical tags, family network size, and SAR metadata. It does not predict efficacy, safety, or development success.

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Core 후보 59파생 후보 24041 패밀리

Core 구조 파생 구조 구조 탐색

HighHigh exploration priority3

Highest Exploration Score percentile in this pool (X-S bin)

High exploration priority	Structure	Class	Exploration Score	Factors
High	Sotorasib (Lumakras) KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	93	Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
High	Adagrasib (Krazati) KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	92	Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
High	ADC-Dara-101 Daraxonrasib scaffold family · ADC	KRAS inhibitor	84	ADC · SMILES 확보 · 임상 · Core 유사 100%

HighSotorasib (Lumakras)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

HighAdagrasib (Krazati)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

HighADC-Dara-101

Daraxonrasib scaffold family · ADC · KRAS inhibitor

ADC · SMILES 확보 · 임상 · Core 유사 100%

MedMedium exploration priority5

Upper-mid Exploration Score percentile (X-A bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Daraxon lead compound 1 Daraxonrasib scaffold family · Derivative	KRAS inhibitor	84	Derivative · SMILES 확보 · 임상 · Lead 후보
Med	Daraxonrasib Daraxonrasib scaffold family · Drug	KRAS inhibitor	84	Drug · SMILES 확보 · 임상 · Core 유사 91%
Med	Daraxonrasib KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	81	Drug · SMILES 확보 · 임상 · Core 유사 77%
Med	Divarasib (GDC-6036) KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	81	Drug · SMILES 확보 · 임상 · Core 유사 77%
Med	Garsorasib (D-1553) KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	81	Drug · SMILES 확보 · 임상 · Core 유사 75%

MedDaraxon lead compound 1

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · 임상 · Lead 후보

MedDaraxonrasib

Daraxonrasib scaffold family · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 91%

MedDaraxonrasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 77%

MedDivarasib (GDC-6036)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 77%

MedGarsorasib (D-1553)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 75%

MedMedium exploration priority7

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	81	Drug · SMILES 확보 · 임상 · Core 유사 85%
Med	Olomorasib (LY3537982) KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	81	Drug · SMILES 확보 · 임상 · Core 유사 75%
Med	RMC-9805 (G12D RAS(ON)) KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	79	Drug · SMILES 확보 · 임상 · Core 유사 78%
Med	RMC-6236 (daraxonrasib, RAS(ON)) KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	77	Drug · SMILES 확보 · 임상 · Core 유사 78%
Med	ADC-Dara-102 Daraxonrasib scaffold family · ADC	KRAS inhibitor	72	ADC · SMILES 확보 · Core 유사 100%
Med	Daraxon lead compound 2 Daraxonrasib scaffold family · Derivative	KRAS inhibitor	72	Derivative · SMILES 확보 · Lead 후보 · Core 유사 84%
Med	Daraxonrasib analog 01 Daraxonrasib scaffold family · Derivative	KRAS inhibitor	66	Derivative · SMILES 확보 · Core 유사 91%

MedMRTX1133

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 85%

MedOlomorasib (LY3537982)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 75%

MedRMC-9805 (G12D RAS(ON))

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 78%

MedRMC-6236 (daraxonrasib, RAS(ON))

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 78%

MedADC-Dara-102

Daraxonrasib scaffold family · ADC · KRAS inhibitor

ADC · SMILES 확보 · Core 유사 100%

MedDaraxon lead compound 2

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Lead 후보 · Core 유사 84%

MedDaraxonrasib analog 01

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 91%

LowLow exploration priority10

Lower Exploration Score — still listed for inspection (X-C bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Low	Daraxonrasib analog 02 Daraxonrasib scaffold family · Derivative	KRAS inhibitor	65	Derivative · SMILES 확보 · Core 유사 88%
Low	KRAS chloro-bridge analog KRAS G12C inhibitor chemical landscape · Derivative	KRAS inhibitor	64	Derivative · SMILES 확보 · Core 유사 83%
Low	KRAS piperazine SAR analog KRAS G12C inhibitor chemical landscape · Derivative	KRAS inhibitor	64	Derivative · SMILES 확보 · Core 유사 83%
Low	G12D SAR piperidine analog KRAS G12D / RAS(ON) inhibitor series · Derivative	KRAS inhibitor	63	Derivative · SMILES 확보 · Core 유사 85%
Low	KRAS SAR analog A (F-aryl walk) KRAS G12C inhibitor chemical landscape · Derivative	KRAS inhibitor	63	Derivative · SMILES 확보 · Core 유사 76%
Low	KRAS SAR analog B (from analog A) KRAS G12C inhibitor chemical landscape · Derivative	KRAS inhibitor	63	Derivative · SMILES 확보 · Core 유사 76%
Low	G12D fluoro-aryl SAR analog KRAS G12D / RAS(ON) inhibitor series · Derivative	KRAS inhibitor	62	Derivative · SMILES 확보 · Core 유사 82%
Low	KRAS PROTAC hybrid 1 KRAS G12C inhibitor chemical landscape · Derivative	KRAS inhibitor	62	Derivative · SMILES 확보 · Core 유사 73%
Low	Daraxonrasib analog 03 (warhead methyl) Daraxonrasib scaffold family · Derivative	KRAS inhibitor	60	Derivative · SMILES 확보 · 중간 유사도
Low	Aspograstat (HRS-4642-class G12D) KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	58	Drug · SMILES 확보 · 임상

LowDaraxonrasib analog 02

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 88%

LowKRAS chloro-bridge analog

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 83%

LowKRAS piperazine SAR analog

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 83%

LowG12D SAR piperidine analog

KRAS G12D / RAS(ON) inhibitor series · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 85%

LowKRAS SAR analog A (F-aryl walk)

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 76%

LowKRAS SAR analog B (from analog A)

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 76%

LowG12D fluoro-aryl SAR analog

KRAS G12D / RAS(ON) inhibitor series · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 82%

LowKRAS PROTAC hybrid 1

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 73%

LowDaraxonrasib analog 03 (warhead methyl)

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · 중간 유사도

LowAspograstat (HRS-4642-class G12D)

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상

Exploration score method

StructureMoa ranks are a rule-based Exploration Score. An LLM does not predict activity or efficacy. Role, SMILES, and relation signals inside each family are summed and cut into High / Medium / Low exploration priority.

Core tab

scaffold / payload / linker role weights
family center-compound bonus
SMILES source (db · known · pubchem · inherited)
relation-edge count and derived-child count

Derivative tab

drug / derivative / adc candidates
similarity to family center via Morgan fingerprint, radius 2, 2048 bits, Tanimoto
approved / clinical catalog-tag bonuses
ADC / payload tags

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and approved-tag neighborhood gaps
relation graph + stored Morgan fingerprints
category filters

Exploration-priority bins

High (X-S): top ~12%
Medium (X-A/X-B): ~12–62%
Low (X-C): remainder (pools under 5 compounds stay Medium)

Internal exploration metric based on catalog and structural signals. Not a prediction of efficacy, safety, potency, or development success.

Full methodology

평가 시각: 2026. 9. 11. 오전 4:41:04 · 캐시 5분 · 전체 패밀리