Molecule card · MolClass #62002
SP 01461
SP 01461: 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
- SP 01461Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62002
- InChIKey
- VJLHVRCCUBNGJU-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CSC3C1C(C)=C(C=2CC(O)(NN=2)C(F)(F)F)S3
- Standard InChI
- InChI=1S/C12H13F3N2OS2/c1-5-4-19-10-8(5)6(2)9(20-10)7-3-11(18,17-16-7)12(13,14)15/h4,8,10,17-18H,3H2,1-2H3
- Stored Murcko scaffold
- N=1NCCC1C=2SC3SC=CC3C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.596
- 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
inactive
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 16.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.8%
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
- 19.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SP 01461