Molecule card · MolClass #80506

KM 00887

KM 00887: 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: KM 00887Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80506
InChIKey: OIDZPEDDRCNOLM-NXVVXOECSA-N
Canonical SMILES: CSC(Nc1cccc(c1)C(F)(F)F)=C(C#N)S(=O)(=O)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C17H12ClF3N2O2S2/c1-26-16(23-13-4-2-3-11(9-13)17(19,20)21)15(10-22)27(24,25)14-7-5-12(18)6-8-14/h2-9,23H,1H3/b16-15-
Stored Murcko scaffold: S(C=CNc1ccccc1)c2ccccc2

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.

CSC(Nc1cccc(C(F)(F)F)c1)=C(C#N)S(=O)(=O)c1ccc(Cl)cc1#150818

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.87 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.687; 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 · KM 00887