Molecule card · MolClass #80687
S 15517
S 15517: 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
- S 15517Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80687
- InChIKey
- CGGHDIJVDHCOOT-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(cc1)C4C5Cc2ccccc2C5(=Nc3ccccc3S4)
- Standard InChI
- InChI=1S/C23H16F3NS/c24-23(25,26)16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)27-19-7-3-4-8-20(19)28-22/h1-12,18,22H,13H2
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)C4C1c5ccccc5C4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.875
- 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
- 51.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
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
- 25.4%
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
- 27.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 15517