Molecule card · MolClass #25180
123083185
123083185: 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
- 123083185Liver Toxcicity · compound_name
- MolClass ID
- 25180
- InChIKey
- YASAKCUCGLMORW-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
- Standard InChI
- InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
- Stored Murcko scaffold
- n1ccccc1NCCOc2ccc(cc2)CC3S[CH]N[CH]3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.443
- 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
- 79.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 92.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 123083185