Molecule card · MolClass #80830
BTB 04980
BTB 04980: 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 04980Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80830
- InChIKey
- VLVAEYCHARCCPC-UHFFFAOYSA-N
- Canonical SMILES
- Br.OC3(CSc2nc1cc(ccc1n23)C(F)(F)F)(c4ccc(c(c4)Cl)Cl)
- Standard InChI
- InChI=1S/C16H9Cl2F3N2OS.BrH/c17-10-3-1-8(5-11(10)18)15(24)7-25-14-22-12-6-9(16(19,20)21)2-4-13(12)23(14)15;/h1-6,24H,7H2;1H
- Stored Murcko scaffold
- n1c2ccccc2n3c1SCC3c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.045
- 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
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 50.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 63.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
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
- 31.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 04980