Molecule card · MolClass #93043

AZM1065

AZM1065: 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: 93043
InChIKey: DBLNBPCYGIJYNH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CCc2c(C)nc3nc(C)nn3(c2(C))
Standard InChI: InChI=1S/C18H21N5O2/c1-11-16(12(2)23-18(19-11)20-13(3)22-23)9-10-17(24)21-14-5-7-15(25-4)8-6-14/h5-8H,9-10H2,1-4H3,(H,21,24)
Stored Murcko scaffold: n1cnn2cc(cnc12)CC[CH]Nc3ccccc3

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.

AZM1060#93038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.729; 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 · AZM1065