Molecule card · MolClass #92152

AZM131

AZM131: 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: 92152
InChIKey: DYZBVHSZWXIDDQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)CSc3nc2cccnc2s3
Standard InChI: InChI=1S/C16H15N3O2S2/c1-21-12-6-4-11(5-7-12)9-18-14(20)10-22-16-19-13-3-2-8-17-15(13)23-16/h2-8H,9-10H2,1H3,(H,18,20)
Stored Murcko scaffold: n1cccc2nc(sc12)SC[CH]NCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.675; 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 · AZM131