Molecule card · MolClass #92490

AZM492

AZM492: 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: 92490
InChIKey: PPYMERDBEMQHQM-PMERELPUSA-N
Canonical SMILES: [H]C(CCN1CCC(CC1)N(CC)C(=O)Cc2ccc(cc2)S(C)(=O)=O)(c3ccccc3)C4CCN(CC4)S(C)(=O)=O
Standard InChI: InChI=1S/C31H45N3O5S2/c1-4-34(31(35)24-25-10-12-29(13-11-25)40(2,36)37)28-16-19-32(20-17-28)21-18-30(26-8-6-5-7-9-26)27-14-22-33(23-15-27)41(3,38)39/h5-13,27-28,30H,4,14-24H2,1-3H3/t30-/m0/s1
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCN(CC2)CCC(c3ccccc3)C4CCNCC4

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.

AZM476#92475
AZM483#92481
AZM484#92482
AZM524#92521

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.002; 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 · AZM492