Molecule card · MolClass #92675

AZM689

AZM689: 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: 92675
InChIKey: USELGMAYVJTSGV-INIZCTEOSA-N
Canonical SMILES: [H]C1(C)(CN(CCN1S(=O)(=O)Cc2ccccc2)Cc3cc(ccc3(CC(=O)O))Cl)
Standard InChI: InChI=1S/C21H25ClN2O4S/c1-16-13-23(14-19-11-20(22)8-7-18(19)12-21(25)26)9-10-24(16)29(27,28)15-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-15H2,1H3,(H,25,26)/t16-/m0/s1
Stored Murcko scaffold: S(N1CCN(Cc2ccccc2)CC1)Cc3ccccc3

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.

AZM634#92624

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.954 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.964; 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 · AZM689