Molecule card · MolClass #92574

AZM583

AZM583: 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: 92574
InChIKey: KZYSDCNLDBFBOK-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c2ccc(c1cc(ccc1(OCC(=O)O))C(F)(F)F)c(c2)Cl
Standard InChI: InChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
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: 408.778 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.327; 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 · AZM583