Molecule card · MolClass #56
LOPAC 00489
LOPAC 00489: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AcetohexamideCompound induced Neuronal Stem Cell Differentiation · compound_nameAcetohexamideFlucanozole Synergizer · compound_name1989P.falciparum Sensitivity · compound_name103590218Liver Toxcicity · compound_name
- MolClass ID
- 56
- InChIKey
- VGZSUPCWNCWDAN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2
- Standard InChI
- InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
- Stored Murcko scaffold
- S(N[CH]NC1CCCCC1)c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.96
- 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
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 74.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 63.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
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
- 26.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 57
Flucanozole Synergizer
Dataset #3 · Acetohexamide
Toxicity Benchmark
Dataset #5 · 968-81-0
Ames Categorization
Dataset #6 · 968-81-0
P.falciparum Sensitivity
Dataset #8 · 1989
Liver Toxcicity
Dataset #17 · 103590218