Molecule card · MolClass #92642

AZM654

AZM654: 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: 92642
InChIKey: FSYMRBYJPOBPII-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc3ccc(cc3(CN1CCCN(CC1)S(=O)(=O)Cc2ccccc2))Cl
Standard InChI: InChI=1S/C21H25ClN2O5S/c22-19-7-8-20(29-15-21(25)26)18(13-19)14-23-9-4-10-24(12-11-23)30(27,28)16-17-5-2-1-3-6-17/h1-3,5-8,13H,4,9-12,14-16H2,(H,25,26)
Stored Murcko scaffold: S(N1CCN(Cc2ccccc2)CCC1)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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.953 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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 · AZM654