Molecule card · MolClass #92832

AZM852

AZM852: 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: 92832
InChIKey: BKNNXJKQQWVAHA-JSZRZZSISA-O
Canonical SMILES: [H]C2(C[N+]1(CCC2(CC1))CC(=O)Nc3ccccn3)(OC(=O)C(C)(c4ccccc4)N5CCCCC5)
Standard InChI: InChI=1S/C28H36N4O3/c1-28(23-10-4-2-5-11-23,31-16-8-3-9-17-31)27(34)35-24-20-32(18-13-22(24)14-19-32)21-26(33)30-25-12-6-7-15-29-25/h2,4-7,10-12,15,22,24H,3,8-9,13-14,16-21H2,1H3/p+1/t22?,24-,28-,32?/m0/s1
Stored Murcko scaffold: n1ccccc1N[CH]C[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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.16; 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 · AZM852