Molecule card · MolClass #1140
LOPAC 01279
LOPAC 01279: 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
- (±)-ThalidomideCompound induced Neuronal Stem Cell Differentiation · compound_nameThalidomideFlucanozole Synergizer · compound_nameTHALIDOMIDECompound accumulation in C. elegans · compound_name5426P.falciparum Sensitivity · compound_name103168313Liver Toxcicity · compound_name
- MolClass ID
- 1140
- InChIKey
- UEJJHQNACJXSKW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(C(=O)N1)N3C(=O)c2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
- Stored Murcko scaffold
- c1ccc2cn(cc2c1)C3[CH]N[CH]CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.257
- 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
- 81.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 74.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
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
- 69.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1182
Flucanozole Synergizer
Dataset #3 · Thalidomide
Compound accumulation in C. elegans
Dataset #4 · -4.55033377502749
Toxicity Benchmark
Dataset #5 · 50-35-1
Ames Categorization
Dataset #6 · 50-35-1
P.falciparum Sensitivity
Dataset #8 · 5426
Liver Toxcicity
Dataset #17 · 103168313