Molecule card · MolClass #92790

AZM809

AZM809: 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: 92790
InChIKey: JUSKFLHUVAWKQW-KRWDZBQOSA-N
Canonical SMILES: [H]C1(CCNC1)N2C=Cc3c(cccc3(C2(=O)))NC(=O)CC4CCCCCC4
Standard InChI: InChI=1S/C22H29N3O2/c26-21(14-16-6-3-1-2-4-7-16)24-20-9-5-8-19-18(20)11-13-25(22(19)27)17-10-12-23-15-17/h5,8-9,11,13,16-17,23H,1-4,6-7,10,12,14-15H2,(H,24,26)/t17-/m0/s1
Stored Murcko scaffold: c1cc2[CH]N(C=Cc2c(c1)N[CH]CC3CCCCCC3)C4CNCC4

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: 5; 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: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.016; 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 · AZM809