BioJungboMoaKRMediMoa
StructureMoaOncology · CNS · cardio-metabolic · ADC catalog
CNS · Chemometrics

CNS deep analysis

CNS catalog chemometrics: Morgan/Tanimoto Butina clusters, approved-drug neighbors, and rule-based SAR seeds. Structural proximity is not a biological prediction.

Promising (CNS)Insights

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.

How similarity is calculated · How clustering works

Analysis overview

Catalog counts are observed. Cluster sizes and medians are derived computational metrics.

How this analysis works

Fingerprint
Morgan fingerprint (RDKit circular fingerprint), r=2, 2048 bit
Similarity
Tanimoto
Clustering
Butina cutoff 0.55
Approved-neighbor band
0.45–0.75
Methodology
  • Total compounds91
  • Approved54
  • Exploratory37
  • Clusters72
  • Singletons61
  • Largest cluster4
  • Median cluster size1
Cluster-size distribution
Approved vs exploratory
Approved (catalog)
54
Exploratory
37

No 2D embedding is computed. These charts use cluster sizes and catalog status only.

Cluster browser

Filter the derived Butina clusters, then inspect one cluster at a time.

72 / 72 clusters

1 / 8

MedoidiThe medoid is the catalog member with the highest average Tanimoto similarity to other members of this Butina cluster. It is a representative structure, not a potency or efficacy claim. Method

Diazepam (Valium)

n=4 · centrality 0.758 · approved-band neighbors 1

Anxiolytic · GABA

Open record
Cluster size
4
Approved members
2
Exploratory members
2
2DMemberStatusvs medoidNearest approved
Diazepam (Valium)
Benzodiazepine GABA-A modulators · Anxiolytic · GABA
Approved100%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Alprazolam (Xanax)58%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Alprazolam (Xanax)
Benzodiazepine GABA-A modulators · Anxiolytic · GABA
Approved58%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Diazepam (Valium)58%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
1,4-Benzodiazepine core
Benzodiazepine GABA-A modulators · Anxiolytic · GABA
Exploratory71%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Diazepam (Valium)71%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Methyl-substituted analog
Benzodiazepine GABA-A modulators · Anxiolytic · GABA
Exploratory74%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.
Diazepam (Valium)74%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy.

Assessed: 9/11/2026, 3:14:41 AM · cache 5 min · seed updates via /analyze