Molecule card · MolClass #92136

AZM112

AZM112: 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: 92136
InChIKey: SIVKXCGNYRNTBX-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)NCc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C30H37N3O/c1-2-33(30(34)31-24-25-12-6-3-7-13-25)28-18-21-32(22-19-28)23-20-29(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,28-29H,2,18-24H2,1H3,(H,31,34)
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.

AZM113#92137
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: 455.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.737; 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 · AZM112