Molecule card · MolClass #92400

AZM398

AZM398: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92400
InChIKey: HNVQQKFVQDIMFD-UHFFFAOYSA-N
Canonical SMILES: [H]n2c3ccccc3(cc2(C(=O)N1CCNC(C)C1))
Standard InChI: InChI=1S/C14H17N3O/c1-10-9-17(7-6-15-10)14(18)13-8-11-4-2-3-5-12(11)16-13/h2-5,8,10,15-16H,6-7,9H2,1H3
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
AZM399#92401
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.599; 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 · AZM398