Molecule card · MolClass #92802

AZM821

AZM821: 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: 92802
InChIKey: NZBUIVFAQJILBU-NGWQEONKSA-N
Canonical SMILES: [H]C3(C[N+]2(CCCc1ccncc1)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C29H40N3O2/c1-29(26-10-4-2-5-11-26,31-18-6-3-7-19-31)28(33)34-27-23-32(21-14-25(27)15-22-32)20-8-9-24-12-16-30-17-13-24/h2,4-5,10-13,16-17,25,27H,3,6-9,14-15,18-23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1
Stored Murcko scaffold: n1ccc(cc1)CCC[N+]23CCC(CC2)C(O[CH]C(c4ccccc4)N5CCCCC5)C3

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.

AZM823#92804

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 42.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.92; 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 · AZM821