Molecule card · MolClass #58181
JFD 00972
JFD 00972: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- JFD 00972Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 58181
- InChIKey
- ZZBHKVIOLKCSRC-QGMBQPNBSA-N
- Canonical SMILES
- N#CC(C#N)=CC=C(c1ccc(cc1)Cl)Sc2ccc(F)c(c2)Cl
- Standard InChI
- InChI=1S/C18H9Cl2FN2S/c19-14-4-2-13(3-5-14)18(8-1-12(10-22)11-23)24-15-6-7-17(21)16(20)9-15/h1-9H/b18-8+
- Stored Murcko scaffold
- S([CH]c1ccccc1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.485
- 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 · JFD 00972