Molecule card · MolClass #92379

AZM377

AZM377: 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: 92379
InChIKey: CQBDMXYZNLJUFT-UHFFFAOYSA-N
Canonical SMILES: CCCCc4nc2c(N)nc1ccccc1c2n4(Cc3ccccc3)
Standard InChI: InChI=1S/C21H22N4/c1-2-3-13-18-24-19-20(25(18)14-15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-21(19)22/h4-12H,2-3,13-14H2,1H3,(H2,22,23)
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.

AZM379#92381
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.972; 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 · AZM377