Molecule card · MolClass #65598
SEW 06612
SEW 06612: 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
- SEW 06612Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65598
- InChIKey
- SCZXSIZZVVWYBC-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(ccn1)Nc2nc(cs2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H10BrN3S/c15-11-3-1-10(2-4-11)13-9-19-14(18-13)17-12-5-7-16-8-6-12/h1-9H,(H,16,17,18)
- Stored Murcko scaffold
- n1ccc(cc1)Nc2nc(cs2)-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.
- SEW 06581#80731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.616
- 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
- 51.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
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
- 22.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 06612