Molecule card · MolClass #92176

AZM158

AZM158: 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: 92176
InChIKey: HYIPAFGYQGEMML-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)CC(=O)N(C)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C31H37N3O2/c1-24(35)32-28-15-13-25(14-16-28)23-31(36)33(2)29-17-20-34(21-18-29)22-19-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-16,29-30H,17-23H2,1-2H3,(H,32,35)
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4

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.

AZM83#92119
AZM84#92120
AZM97#92127
AZM114#92138
AZM117#92141
AZM128#92149
AZM142#92162
AZM154#92172
AZM155#92173
AZM290#92293
AZM292#92295
AZM296#92299
AZM297#92300
AZM299#92302
AZM300#92303
AZM318#92321
AZM423#92424
AZM454#92454
AZM461#92461

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.747; 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 · AZM158