Molecule card · MolClass #217
LOPAC 00788
LOPAC 00788: 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
- CB34Compound induced Neuronal Stem Cell Differentiation · compound_name6603782P.falciparum Sensitivity · compound_name
- MolClass ID
- 217
- InChIKey
- QYVWBXJKZUCSNI-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CCC)C(=O)Cc1c(nc2c(cc(cn12)Cl)Cl)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H22Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.778 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.749
- 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
- 81.5%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 85.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 226
P.falciparum Sensitivity
Dataset #8 · 6603782