Molecule card · MolClass #92641

AZM653

AZM653: 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: 92641
InChIKey: QPKLSOHWYXCVTB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCCN(CC1)S(=O)(=O)c2ccccc2))Cl
Standard InChI: InChI=1S/C20H23ClN2O5S/c21-17-7-8-19(28-15-20(24)25)16(13-17)14-22-9-4-10-23(12-11-22)29(26,27)18-5-2-1-3-6-18/h1-3,5-8,13H,4,9-12,14-15H2,(H,24,25)
Stored Murcko scaffold: S(c1ccccc1)N2CCN(Cc3ccccc3)CCC2

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.

14738158#35273

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 95.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.927 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.74; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM653