Molecule card · MolClass #60616
SPB 06942
SPB 06942: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SPB 06942Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 60616
- InChIKey
- REFFHUGGSZHMHE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NNc1ncc(cc1Cl)C(F)(F)F)=S)c2cccs2
- Standard InChI
- InChI=1S/C12H8ClF3N4OS2/c13-7-4-6(12(14,15)16)5-17-9(7)19-20-11(22)18-10(21)8-2-1-3-23-8/h1-5H,(H,17,19)(H2,18,20,21,22)
- Stored Murcko scaffold
- n1ccccc1NN[CH]N[CH]c2sccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.583
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 69.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 06942