Molecule card · MolClass #3441

155164-59-3

155164-59-3: 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: 3441
InChIKey: WFBHTTQUZXASMK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N2N=CC(=C(C2(=O))Cl)Cl
Standard InChI: InChI=1S/C11H8Cl2N2O4S/c1-19-7-2-4-8(5-3-7)20(17,18)15-11(16)10(13)9(12)6-14-15/h2-6H,1H3
Stored Murcko scaffold: N1=CC=C[CH]N1Sc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.314; 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.

Toxicity Benchmark
Dataset #5 · 155164-59-3