Molecule card · MolClass #211
LOPAC 00580
LOPAC 00580: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
9 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ChlorothiazideCompound induced Neuronal Stem Cell Differentiation · compound_namechlorothiazideCaco2 Penetration · compound_nameChlorothiazideFlucanozole Synergizer · compound_nameCHLOROTHIAZIDECompound accumulation in C. elegans · compound_nameChlorothiazideBlood Brain Barrier · compound_name2720P.falciparum Sensitivity · compound_name855976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 211
- InChIKey
- JBMKAUGHUNFTOL-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)(=O)
- Standard InChI
- InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
- 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 00185#356
- OC(=O)CCC1NS(=O)(=O)c2ccccc2N=1#151652
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.5
- 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
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.4%
- 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
mutual
- 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
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 87.0%
- 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
- 90.0%
- 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
- 84.6%
- 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
- 82.0%
- 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
- 66.3%
- 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 · 220
Caco2 Penetration
Dataset #2 · chlorothiazide
Flucanozole Synergizer
Dataset #3 · Chlorothiazide
Compound accumulation in C. elegans
Dataset #4 · -14.3647558176474
Toxicity Benchmark
Dataset #5 · 58-94-6
Ames Categorization
Dataset #6 · 58-94-6
Blood Brain Barrier
Dataset #7 · Chlorothiazide
P.falciparum Sensitivity
Dataset #8 · 2720
Antifungal Pump Inhibitors
Dataset #18 · 855976