Molecule card · MolClass #92774

AZM793

AZM793: 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: 92774
InChIKey: MKXOEYWYQYOBEQ-BNAAVTMESA-N
Canonical SMILES: [H]C3(C[N+]2(CCOc1ccc(cc1)Cl)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C29H38ClN2O3/c1-29(24-8-4-2-5-9-24,31-16-6-3-7-17-31)28(33)35-27-22-32(18-14-23(27)15-19-32)20-21-34-26-12-10-25(30)11-13-26/h2,4-5,8-13,23,27H,3,6-7,14-22H2,1H3/q+1/t23?,27-,29-,32?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(CCOc5ccccc5)CCC3CC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.078 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.295; 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 · AZM793