Molecule card · MolClass #92401

AZM399

AZM399: 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: 92401
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccc(cc3(cc2(C(=O)N1CCN(C)CC1)))Cl
Standard InChI: InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
Stored Murcko scaffold: c1ccc2[nH]c(cc2c1)[CH]N3CCNCC3

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.

AZM71#92110
AZM398#92400
AZM401#92403

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2; 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 · AZM399