Molecule card · MolClass #80323
BTB 05122
BTB 05122: 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
- BTB 05122Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80323
- InChIKey
- OWIGYIAELLSLGF-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)NC(NN=C2CCCCCC2)=S
- Standard InChI
- InChI=1S/C15H18F3N3S/c16-15(17,18)11-6-5-9-13(10-11)19-14(22)21-20-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,19,21,22)
- Stored Murcko scaffold
- N(N[CH]Nc1ccccc1)=C2CCCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.06
- 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
- 77.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 87.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 83.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
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
- 23.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 05122