Molecule card · MolClass #80834
BTB 05299
BTB 05299: 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 05299Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80834
- InChIKey
- HKXPWGSNAGHEPR-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccc(cc1)Oc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H9F3N2O5S/c1-25-10-4-2-9(3-5-10)24-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
- Stored Murcko scaffold
- O(c1ccccc1)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.
- LOPAC 00716#121
- LOPAC 00720#161
- LOPAC 01079#783
- Liothyronine#1360
- Fenoprofen calcium salt dihydrate#1421
- Tiratricol, 3,3',5-triiodothyroacetic acid#1511
- Thyroxine (L)#1565
- FENOPROFEN#2248
- 71708-92-4#2464
- 135673-14-2#2823
- 98911-08-1#3362
- 6312-87-4#3504
- 172374-60-6#3506
- 172374-59-3#3753
- 39501-62-7#3887
- 98911-07-0#4021
- 28434-86-8#4093
- 6264-66-0#4194
- 101-84-8#4384
- 105801-28-3#4715
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.954
- 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
- 59.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 76.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 55.3%
- Applicability domain
- In domain
- Scaffold similarity
- 81.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
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
- 37.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 05299