Molecule card · MolClass #80426
GK 02714
GK 02714: 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
- GK 02714Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80426
- InChIKey
- JGRCAJSNYPTOHO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc2ncnc(c12)N3CCN(CC3)C(=O)Nc4ccc(cc4)SC(F)(F)F
- Standard InChI
- InChI=1S/C19H18F3N5OS2/c1-12-10-29-17-15(12)16(23-11-24-17)26-6-8-27(9-7-26)18(28)25-13-2-4-14(5-3-13)30-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,25,28)
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCN([CH]Nc4ccccc4)CC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 53.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.1%
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
- 35.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · GK 02714