Molecule card · MolClass #92804

AZM823

AZM823: 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: 92804
InChIKey: DYBHRYASVPRHCT-KIKKPEDASA-N
Canonical SMILES: [H]C3(C[N+]2(CCCc1ccnc(C)c1)(CCC3(CC2)))(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C30H42N3O2/c1-24-22-25(13-16-31-24)10-9-19-33-20-14-26(15-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32/h3,5-6,11-13,16,22,26,28H,4,7-10,14-15,17-21,23H2,1-2H3/q+1/t26?,28-,30-,33?/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.

AZM821#92802

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: 476.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.235; 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 · AZM823