Molecule card · MolClass #92380

AZM378

AZM378: 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: 92380
InChIKey: NWUVMADVJMPIJL-UHFFFAOYSA-N
Canonical SMILES: Nc4nc(NCc1ccccc1)nc3c4(nc(O)n3(Cc2ccccc2))
Standard InChI: InChI=1S/C19H18N6O/c20-16-15-17(24-18(23-16)21-11-13-7-3-1-4-8-13)25(19(26)22-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,22,26)(H3,20,21,23,24)
Stored Murcko scaffold: n1cc2ncn(c2nc1NCc3ccccc3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.847; 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 · AZM378