Molecule card · MolClass #92383

AZM381

AZM381: 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: 92383
InChIKey: GITVQUOQRHRGQQ-UHFFFAOYSA-N
Canonical SMILES: CCCCc3nc2c(N)nc1ccccc1c2n3(CC(C)(C)O)
Standard InChI: InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)
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
AZM388#92390
AZM389#92391
AZM390#92392

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.43; 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 · AZM381