Molecule card · MolClass #80318
BTB 04194
BTB 04194: 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 04194Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80318
- InChIKey
- DTQQJUNAVVICCX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(=O)c1c(F)cccc1Cl)OCc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C15H9Cl3FNO3/c16-9-5-4-8(11(18)6-9)7-23-15(22)20-14(21)13-10(17)2-1-3-12(13)19/h1-6H,7H2,(H,20,21,22)
- Stored Murcko scaffold
- O([CH]N[CH]c1ccccc1)Cc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.785
- 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
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 75.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
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
- 32.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 04194