Molecule card · MolClass #356
LOPAC 00185
LOPAC 00185: 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
- DiazoxideCompound induced Neuronal Stem Cell Differentiation · compound_nameDiazoxideFlucanozole Synergizer · compound_name3019P.falciparum Sensitivity · compound_name103504084Liver Toxcicity · compound_name855807Mitochondrial Fusion · compound_name
- MolClass ID
- 356
- InChIKey
- GDLBFKVLRPITMI-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc1ccc(cc1S(=O)(=O)N2)Cl
- Standard InChI
- InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
- Stored Murcko scaffold
- N1=CNSc2ccccc12
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.
- LOPAC 00580#211
- OC(=O)CCC1NS(=O)(=O)c2ccccc2N=1#151652
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.277
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 65.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
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
- 47.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
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
- 47.5%
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
- 40.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 368
Flucanozole Synergizer
Dataset #3 · Diazoxide
P.falciparum Sensitivity
Dataset #8 · 3019
Liver Toxcicity
Dataset #17 · 103504084
Mitochondrial Fusion
Dataset #19 · 855807