Molecule card · MolClass #80403
DP 00330
DP 00330: 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
- DP 00330Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80403
- InChIKey
- ABOFGSDIPOZOTD-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1cc(ccc1Cl)Cl)N2CCc3ccccc3(C2)
- Standard InChI
- InChI=1S/C15H13Cl2NO2S/c16-13-5-6-14(17)15(9-13)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- S(c1ccccc1)N2Cc3ccccc3CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.91
- 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
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 85.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
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
- 48.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DP 00330