Molecule card · MolClass #92761

AZM780

AZM780: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92761
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1ccc(cc1s2)c3ccncc3
Standard InChI: InChI=1S/C12H9N3S/c13-12-15-10-2-1-9(7-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15)
Stored Murcko scaffold: n1ccc(cc1)-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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 227.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.802; 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 · AZM780