Molecule card · MolClass #294
LOPAC 00841
LOPAC 00841: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- DM 235Compound induced Neuronal Stem Cell Differentiation · compound_name4223812P.falciparum Sensitivity · compound_name
- MolClass ID
- 294
- InChIKey
- DGOWDUFJCINDGI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N1CCN(CC1)C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
- Stored Murcko scaffold
- [N]1CCN([CH]c2ccccc2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.254
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 83.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
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
- 77.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 306
P.falciparum Sensitivity
Dataset #8 · 4223812