Molecule card · MolClass #92559

AZM564

AZM564: 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: 92559
InChIKey: OFKPHZHFCFRCKG-UHFFFAOYSA-N
Canonical SMILES: Cc2ccccc2(NC(=O)CCS(=O)(=O)c1ccc(Br)s1)
Standard InChI: InChI=1S/C14H14BrNO3S2/c1-10-4-2-3-5-11(10)16-13(17)8-9-21(18,19)14-7-6-12(15)20-14/h2-7H,8-9H2,1H3,(H,16,17)
Stored Murcko scaffold: s1cccc1SCC[CH]Nc2ccccc2

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.

C224-4213#24810
SEW 01771#80694

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.085; 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 · AZM564