Molecule card · MolClass #92527

AZM531

AZM531: 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: 92527
InChIKey: SNOGKFRNPQRXAJ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(cc1)c2nnc(o2)SCC(=O)N4CCc3ccccc34
Standard InChI: InChI=1S/C22H24N4O4S2/c1-3-25(4-2)32(28,29)18-11-9-17(10-12-18)21-23-24-22(30-21)31-15-20(27)26-14-13-16-7-5-6-8-19(16)26/h5-12H,3-4,13-15H2,1-2H3
Stored Murcko scaffold: n1nc(oc1SC[CH]N2c3ccccc3CC2)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.039; 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 · AZM531