Molecule card · MolClass #335
LOPAC 00032
LOPAC 00032: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ChlormezanoneCompound induced Neuronal Stem Cell Differentiation · compound_nameChlormezanoneFlucanozole Synergizer · compound_nameCHLORMEZANONECompound accumulation in C. elegans · compound_name2717P.falciparum Sensitivity · compound_name103770697Liver Toxcicity · compound_name
- MolClass ID
- 335
- InChIKey
- WEQAYVWKMWHEJO-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)CCS(=O)(=O)C2(c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
- Stored Murcko scaffold
- [N]1[CH]CCSC1c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.299
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 347
Flucanozole Synergizer
Dataset #3 · Chlormezanone
Compound accumulation in C. elegans
Dataset #4 · -1.95930934566866
P.falciparum Sensitivity
Dataset #8 · 2717
Liver Toxcicity
Dataset #17 · 103770697