Molecule card · MolClass #92151

AZM130

AZM130: 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: 92151
InChIKey: RDGUKBGMEDUEDL-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)NCc1ccc(cc1)S(C)(=O)=O)C2CCN(CC2)CCC(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C31H39N3O3S/c1-3-34(31(35)32-24-25-14-16-29(17-15-25)38(2,36)37)28-18-21-33(22-19-28)23-20-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,28,30H,3,18-24H2,1-2H3,(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
AZM113#92137
AZM129#92150

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.258; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM130