Molecule card · MolClass #92137

AZM113

AZM113: 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: 92137
InChIKey: WUZQKQAXXKMHJZ-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)NCc1ccc(F)cc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C30H36FN3O/c1-2-34(30(35)32-23-24-13-15-27(31)16-14-24)28-17-20-33(21-18-28)22-19-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,28-29H,2,17-23H2,1H3,(H,32,35)
Stored Murcko scaffold: [N]([CH]NCc1ccccc1)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.

AZM112#92136
AZM129#92150
AZM130#92151

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 35.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.898; 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 · AZM113