Molecule card · MolClass #92539

AZM543

AZM543: 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: 92539
InChIKey: QPVXGDQEVHBJSA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)N(C(=O)c2ccco2)C(C(=O)NC3CCCC3)c4ccccc4(F)
Standard InChI: InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)
Stored Murcko scaffold: o1cccc1[CH]N(c2ccccc2)C([CH]NC3CCCC3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.832; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM543