Molecule card · MolClass #92439

AZM439

AZM439: 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: 92439
InChIKey: LTELLSHJEKDTRM-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2(OCC(=O)O))Cl
Standard InChI: InChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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.

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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: 89.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.834 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.197; 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 · AZM439