Molecule card · MolClass #81322

SEW 01690

SEW 01690: 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

Imported compound names: SEW 01690Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81322
InChIKey: WFISAXJLCBRBCG-YIXHJXPBSA-N
Canonical SMILES: ON=CC=2CSc1ccc(cc1C=2Cl)Cl
Standard InChI: InChI=1S/C10H7Cl2NOS/c11-7-1-2-9-8(3-7)10(12)6(4-13-14)5-15-9/h1-4,14H,5H2/b13-4+
Stored Murcko scaffold: S1c2ccccc2C=CC1

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.

22414545#31733
ON=CC1=C(Cl)c2cc(Cl)ccc2SC1#151878

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.141 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 01690