Molecule card · MolClass #92789

AZM808

AZM808: 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: 92789
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Canonical SMILES: O=C3NC(=O)C(c2cnc1ccccn12)=C3c4cn6CCN(Cc5cccc4c56)C(=O)N7CCOCC7
Standard InChI: InChI=1S/C27H24N6O4/c34-25-22(23(26(35)29-25)20-14-28-21-6-1-2-7-33(20)21)19-16-31-8-9-32(27(36)30-10-12-37-13-11-30)15-17-4-3-5-18(19)24(17)31/h1-7,14,16H,8-13,15H2,(H,29,34,35)
Stored Murcko scaffold: n1cc(-c2c[nH]cc2-c3cn4c5c3cccc5CN([CH]N6CCOCC6)CC4)n7ccccc17

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.088; 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 · AZM808