Molecule card · MolClass #92943

AZM964

AZM964: 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: 92943
InChIKey: TVFKOQNEHZEDOF-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3nc(C)cc(OCC(=O)NCc1ccccc1)c3(c2)
Standard InChI: InChI=1S/C20H20N2O3/c1-14-10-19(17-11-16(24-2)8-9-18(17)22-14)25-13-20(23)21-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,23)
Stored Murcko scaffold: n1ccc(OC[CH]NCc2ccccc2)c3ccccc13

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.

AZM963#92942

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 60.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · AZM964