Molecule card · MolClass #81391
SPB 03066
SPB 03066: 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 03066Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81391
- InChIKey
- JNKDHTZOBRRUDO-UHFFFAOYSA-N
- Canonical SMILES
- NC(CSc1ccc(cn1)C(F)(F)F)=NOC(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C15H13F3N4O2S/c16-15(17,18)10-6-7-13(20-8-10)25-9-12(19)22-24-14(23)21-11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,22)(H,21,23)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=CCSc2ncccc2
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.
- SPB 03918#53583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 70.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
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
- 26.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 57.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 03066