Molecule card · MolClass #92619

AZM629

AZM629: 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: 92619
InChIKey: YWOJVUTXDCHINB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCC(CC1)S(=O)(=O)c2ccccc2))Cl
Standard InChI: InChI=1S/C20H22ClNO5S/c21-16-6-7-19(27-14-20(23)24)15(12-16)13-22-10-8-18(9-11-22)28(25,26)17-4-2-1-3-5-17/h1-7,12,18H,8-11,13-14H2,(H,23,24)
Stored Murcko scaffold: S(c1ccccc1)C2CCN(Cc3ccccc3)CC2

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.

17402532#51166
17402485#51170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 92.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.34; 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 · AZM629