Molecule card · MolClass #92312

AZM309

AZM309: 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: 92312
InChIKey: KOUMCBHTVFDPSI-OAHLLOKOSA-N
Canonical SMILES: [H]C(O)(CNC(=O)c2cnnc1ccccc12)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C23H24Cl2N4O3/c24-20-6-5-17(11-21(20)25)32-16-7-9-29(10-8-16)14-15(30)12-26-23(31)19-13-27-28-22-4-2-1-3-18(19)22/h1-6,11,13,15-16,30H,7-10,12,14H2,(H,26,31)/t15-/m1/s1
Stored Murcko scaffold: n1nc2ccccc2c(c1)[CH]NCCCN3CCC(Oc4ccccc4)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.395; 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 · AZM309