Molecule card · MolClass #92837

AZM857

AZM857: 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: 92837
InChIKey: HCSMRSHIIKPNAK-LSAVBLLPSA-N
Canonical SMILES: [H]C(C)(NC)C(=O)NC([H])(C1CCCCC1)C(=O)N3CCC4([H])(CCN(CCc2ccccc2)CC34([H]))
Standard InChI: InChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(23-11-7-4-8-12-23)27(33)31-18-15-22-14-17-30(19-24(22)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,22+,24+,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN2CCC3CCN([CH]CC4CCCCC4)C3C2

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.67; 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 · AZM857