Molecule card · MolClass #57299
BTB 06669
BTB 06669: 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 06669Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57299
- InChIKey
- ULEZQVYLHILFGZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1(N))N=Nc2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C14H12F3N3/c1-9-7-12(5-6-13(9)18)20-19-11-4-2-3-10(8-11)14(15,16)17/h2-8H,18H2,1H3
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2ccccc2
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.
- olsalazine#1279
- 6257-64-3#2654
- 143922-97-8#2671
- 2832-40-8#2689
- 35077-51-1#2806
- 532-82-1#2892
- 35282-68-9#2902
- 84434-42-4#2906
- 34049-50-8#3098
- 53499-68-6#3405
- 55-80-1#3408
- 60-09-3#3426
- 64896-26-0#3429
- 80324-43-2#3578
- 37797-31-2#3728
- 6300-61-4#3833
- 138805-29-5#3938
- 54-88-6#3962
- 31464-26-3#3970
- 35282-72-5#4121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.474
- 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
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.3%
- Applicability domain
- In domain
- Scaffold similarity
- 88.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 90.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 06669