Molecule card · MolClass #92775

AZM794

AZM794: 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: 92775
InChIKey: OEIWNDGDGDPXIO-UHFFFAOYSA-N
Canonical SMILES: c1cc(cc(c1)Cl)c4cnc3ccc(NC2CCOCC2)nn34
Standard InChI: InChI=1S/C17H17ClN4O/c18-13-3-1-2-12(10-13)15-11-19-17-5-4-16(21-22(15)17)20-14-6-8-23-9-7-14/h1-5,10-11,14H,6-9H2,(H,20,21)
Stored Murcko scaffold: n1cc(-c2ccccc2)n3nc(ccc13)NC4CCOCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 51.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM794