Molecule card · MolClass #92541

AZM545

AZM545: 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: 92541
InChIKey: IIMHZOFZEZTKQT-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2(OCC(N)=O))C(F)(F)F
Standard InChI: InChI=1S/C18H18F3NO4S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H2,22,23)
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: 94.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.772; 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 · AZM545