Molecule card · MolClass #92378

AZM376

AZM376: 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: 92378
InChIKey: PMESBKKQUTYHGL-UHFFFAOYSA-N
Canonical SMILES: COCCNc2nc(N)c3nc(O)n(Cc1ccccc1)c3(n2)
Standard InChI: InChI=1S/C15H18N6O2/c1-23-8-7-17-14-19-12(16)11-13(20-14)21(15(22)18-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,22)(H3,16,17,19,20)
Stored Murcko scaffold: n1cnc2c(ncn2Cc3ccccc3)c1

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.

50474-48-1#5895
4261-14-7#6399
26666896#31390
24812896#38641

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.947; 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 · AZM376