Molecule card · MolClass #62539
SPB 06166
SPB 06166: 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 06166Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62539
- InChIKey
- PJPKLBMSZBCHAU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(C)c1C(=O)Sc2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C13H10F3NO2S/c1-7-11(8(2)19-17-7)12(18)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
- Stored Murcko scaffold
- n1occ(c1)[CH]Sc2ccccc2
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
- 1
- 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
- 68.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.85
- 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
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 66.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
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
- 31.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 85.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 06166