Molecule card · MolClass #92503

AZM506

AZM506: 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: 92503
InChIKey: PZPVQKKTULQJKR-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c2ccc(c1cc(ccc1(OCC(=O)O))Cl)c(c2)C(F)(F)F
Standard InChI: InChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(8-11)17(19,20)21)13-7-10(18)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.685; 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 · AZM506