Molecule card · MolClass #92531

AZM535

AZM535: 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: 92531
InChIKey: UTDANZPJNOWLLZ-LBPRGKRZSA-N
Canonical SMILES: [H]C(C)(Oc1ccc(cc1c2ccc(cc2(C))S(=O)(=O)CC)C(F)(F)F)C(=O)O
Standard InChI: InChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m0/s1
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: 416.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.026; 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 · AZM535