Molecule card · MolClass #92532

AZM536

AZM536: 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: 92532
InChIKey: AAQJAJYYYBNGNE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nnc(o2)SCC(=O)N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C21H22N4O2S/c1-16-7-9-17(10-8-16)20-22-23-21(27-20)28-15-19(26)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
Stored Murcko scaffold: n1nc(oc1SC[CH]N2CCN(c3ccccc3)CC2)-c4ccccc4

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.

4264832#35389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.061; 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 · AZM536