Molecule card · MolClass #54585
BTB 00807
BTB 00807: 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 00807Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54585
- InChIKey
- PAXCOGZMBWEIGE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC(Nc1cccc(c1)C(F)(F)F)=S)c3c(c2ccccc2s3)Cl
- Standard InChI
- InChI=1S/C17H11ClF3N3OS2/c18-13-11-6-1-2-7-12(11)27-14(13)15(25)23-24-16(26)22-10-5-3-4-9(8-10)17(19,20)21/h1-8H,(H,23,25)(H2,22,24,26)
- Stored Murcko scaffold
- s1c([CH]NN[CH]Nc2ccccc2)cc3ccccc13
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.
- BTB 00808#80805
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.87 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.294
- 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
- 98.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 00807