Molecule card · MolClass #81049

KM 03376

KM 03376: 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 03376Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81049
InChIKey: GIFAZRRZQXFAEN-BQYQJAHWSA-N
Canonical SMILES: CN(C)C=C1CCc2c(C#N)sc(c2(C1(=O)))SC
Standard InChI: InChI=1S/C13H14N2OS2/c1-15(2)7-8-4-5-9-10(6-14)18-13(17-3)11(9)12(8)16/h7H,4-5H2,1-3H3/b8-7+
Stored Murcko scaffold: s1cc2[CH][CH]CCc2c1

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.

CSc1sc(C#N)c2c1C(=O)C(=CN(C)C)CC2#151807

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.84; 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 03376