Molecule card · MolClass #25434
103172204
103172204: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103172204Liver Toxcicity · compound_name
- MolClass ID
- 25434
- InChIKey
- MWLSOWXNZPKENC-UHFFFAOYSA-N
- Canonical SMILES
- CC(c2cc1ccccc1s2)N(O)C(N)=O
- Standard InChI
- InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.924
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 60.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
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
- 45.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103172204