Molecule card · MolClass #92381

AZM379

AZM379: 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: 92381
InChIKey: ZSNGXFZDJYKDRG-UHFFFAOYSA-N
Canonical SMILES: CCc4nc2c(N)nc1ccccc1c2n4(Cc3ccccc3)
Standard InChI: InChI=1S/C19H18N4/c1-2-16-22-17-18(23(16)12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)21-19(17)20/h3-11H,2,12H2,1H3,(H2,20,21)
Stored Murcko scaffold: n1cc2ncn(c2c3ccccc13)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.

AZM377#92379
AZM382#92384

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · AZM379