Molecule card · MolClass #92392

AZM390

AZM390: 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: 92392
InChIKey: ODBRXBIBFOZAFT-UHFFFAOYSA-N
Canonical SMILES: CCc3nc2c(N)nc1ccccc1c2n3(CC(C)(C)O)
Standard InChI: InChI=1S/C16H20N4O/c1-4-12-19-13-14(20(12)9-16(2,3)21)10-7-5-6-8-11(10)18-15(13)17/h5-8,21H,4,9H2,1-3H3,(H2,17,18)
Stored Murcko scaffold: n1c[nH]c2c1cnc3ccccc32

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.

AZM230#92240
AZM381#92383
AZM388#92390
AZM389#92391

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.292; 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 · AZM390