Molecule card · MolClass #80958
GK 02901
GK 02901: 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 02901Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80958
- InChIKey
- KSBACVZQBSXUGE-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)NC(N2CCN(CC2)c4ncnc3c4(ccs3))=S
- Standard InChI
- InChI=1S/C19H15F6N5S2/c20-18(21,22)11-7-12(19(23,24)25)9-13(8-11)28-17(31)30-4-2-29(3-5-30)15-14-1-6-32-16(14)27-10-26-15/h1,6-10H,2-5H2,(H,28,31)
- 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
- 5
- 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
- 104.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.454
- 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
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.4%
- 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
- 55.4%
- 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
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.3%
- 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
- 99.4%
- 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
- 97.6%
- 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
- 73.4%
- 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 02901