Molecule card · MolClass #93078

AZM1101

AZM1101: 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: 93078
InChIKey: JMTJJCUAYVXGER-UHFFFAOYSA-N
Canonical SMILES: CN3C(=N)N(CC(=O)c1ccc(cc1)Cl)c2ccccc23
Standard InChI: InChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2[CH]Nc3ccccc32

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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.739; 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 · AZM1101