Molecule card · MolClass #60471
BTB 08441
BTB 08441: 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 08441Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 60471
- InChIKey
- ZSMGANHBHANNHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2=C(c1ccccc1)C(=S)SS2)Nc3ccc(F)c(F)c3(F)
- Standard InChI
- InChI=1S/C17H10F3NOS4/c18-10-6-7-11(15(20)14(10)19)21-12(22)8-24-17-13(16(23)25-26-17)9-4-2-1-3-5-9/h1-7H,8H2,(H,21,22)
- Stored Murcko scaffold
- S1SC(SC[CH]Nc2ccccc2)=C([CH]1)c3ccccc3
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
- 2
- 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
- 137.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.195
- 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
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 60.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
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
- 25.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 08441