Molecule card · MolClass #92119

AZM83

AZM83: 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: 92119
InChIKey: TZMIRXLCTZAZRD-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CC(=O)N(C)C1CCN(CC1)CCC(c2ccccc2)c3ccccc3)cc4(OC)
Standard InChI: InChI=1S/C31H38N2O3/c1-32(31(34)23-24-14-15-29(35-2)30(22-24)36-3)27-16-19-33(20-17-27)21-18-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,22,27-28H,16-21,23H2,1-3H3
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.

AZM84#92120
AZM97#92127
AZM114#92138
AZM117#92141
AZM128#92149
AZM142#92162
AZM154#92172
AZM155#92173
AZM158#92176
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.055; 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 · AZM83