Molecule card · MolClass #92211

AZM198

AZM198: 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: 92211
InChIKey: SHRVEEBUQYOBLS-UHFFFAOYSA-N
Canonical SMILES: O=C(NS(=O)(=O)Cc1ccccc1)N2CCC(CC2)N3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C24H29Cl2N3O4S/c25-22-7-6-21(16-23(22)26)33-20-10-14-28(15-11-20)19-8-12-29(13-9-19)24(30)27-34(31,32)17-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,27,30)
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CC2)C3CCN([CH]NSCc4ccccc4)CC3

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: 87.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.441; 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 · AZM198