Molecule card · MolClass #92497

AZM500

AZM500: 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: 92497
InChIKey: RWOFIHYHMILOTJ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(ccn1)c2ccnc(c2)Nc3ccc(F)cc3)C4CCOCC4
Standard InChI: InChI=1S/C22H21FN4O2/c23-18-1-3-19(4-2-18)26-20-13-16(5-9-24-20)17-6-10-25-21(14-17)27-22(28)15-7-11-29-12-8-15/h1-6,9-10,13-15H,7-8,11-12H2,(H,24,26)(H,25,27,28)
Stored Murcko scaffold: n1ccc(cc1N[CH]C2CCOCC2)-c3ccnc(c3)Nc4ccccc4

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.

AZM482#92480

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.557; 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 · AZM500