Molecule card · MolClass #80872
BTB 12860
BTB 12860: 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 12860Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80872
- InChIKey
- JCNFGVSJUHFARO-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccc(cc1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C18H10F12O2/c19-15(20,21)13(31,16(22,23)24)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
- Stored Murcko scaffold
- c1ccc(cc1)-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 00392#933
- Diflunisal#1384
- Fenbufen#1573
- Felbinac#1968
- Flurbiprofen#1971
- 1-[1,1'-biphenyl]-4-ylpropan-1-one#2084
- 4-acetyl biphenyl#2085
- 321-60-8#2429
- 11097-69-1#2430
- 28652-72-4#2444
- 145142-70-7#2489
- 21711-71-7#2509
- 14078-41-2#2603
- 92-69-3#2659
- 2373-98-0#2804
- 2243-47-2#2815
- 10125-76-5#2855
- 14160-38-4#2938
- 531-85-1#2961
- 3366-61-8#3026
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.62
- 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
- 92.4%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 75.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.4%
- Applicability domain
- In domain
- Scaffold similarity
- 86.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
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
- 30.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 85.1%
- 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 12860