Molecule card · MolClass #80817
BTB 02332
BTB 02332: 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 02332Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80817
- InChIKey
- YJECTWZSDOKOGS-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(cc1[N+](=O)[O-])OC)SCC(=O)NNC(Nc2ccc(C)cc2)=S
- Standard InChI
- InChI=1S/C18H20N4O5S2/c1-11-4-6-12(7-5-11)19-18(28)21-20-17(23)10-29-16-9-14(26-2)13(22(24)25)8-15(16)27-3/h4-9H,10H2,1-3H3,(H,20,23)(H2,19,21,28)
- Stored Murcko scaffold
- S(c1ccccc1)C[CH]NN[CH]Nc2ccccc2
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.
- 2069692#18386
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.795
- 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
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
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
- 33.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 02332