Molecule card · MolClass #92645

AZM657

AZM657: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92645
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cn1)c2ccc3nc(N)sc3(c2)
Standard InChI: InChI=1S/C13H11N3OS/c1-17-12-5-3-9(7-15-12)8-2-4-10-11(6-8)18-13(14)16-10/h2-7H,1H3,(H2,14,16)
Stored Murcko scaffold: n1cccc(c1)-c2ccc3ncsc3c2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.445; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM657