Molecule card · MolClass #1072
LOPAC 00077
LOPAC 00077: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- TolbutamideCompound induced Neuronal Stem Cell Differentiation · compound_nameTolbutamideFlucanozole Synergizer · compound_nameTOLBUTAMIDECompound accumulation in C. elegans · compound_name5505P.falciparum Sensitivity · compound_name103206765Liver Toxcicity · compound_name
- MolClass ID
- 1072
- InChIKey
- JLRGJRBPOGGCBT-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
- Standard InChI
- InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.184
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 79.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 60.2%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 96.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
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
- 47.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1112
Flucanozole Synergizer
Dataset #3 · Tolbutamide
Compound accumulation in C. elegans
Dataset #4 · -15.7837799074039
Toxicity Benchmark
Dataset #5 · 64-77-7
P.falciparum Sensitivity
Dataset #8 · 5505
Liver Toxcicity
Dataset #17 · 103206765
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM17