Molecule card · MolClass #81045
KM 02439
KM 02439: 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
- KM 02439Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81045
- InChIKey
- BCTXXPFJTYXRLF-UHFFFAOYSA-N
- Canonical SMILES
- NC(CSc1cccs1)=NOC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C15H10F6N2O2S2/c16-14(17,18)9-4-8(5-10(6-9)15(19,20)21)13(24)25-23-11(22)7-27-12-2-1-3-26-12/h1-6H,7H2,(H2,22,23)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CCSc2sccc2
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.
- KM 02410#81044
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.807
- 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
- 40.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 02439