Molecule card · MolClass #665
LOPAC 00202
LOPAC 00202: 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
- LinopirdineCompound induced Neuronal Stem Cell Differentiation · compound_name3932P.falciparum Sensitivity · compound_name
- MolClass ID
- 665
- InChIKey
- YEJCDKJIEMIWRQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C5N(c1ccccc1)c2ccccc2C5(Cc3ccncc3)(Cc4ccncc4)
- Standard InChI
- InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
- Stored Murcko scaffold
- n1ccc(cc1)CC2([CH]N(c3ccccc3)c4ccccc42)Cc5ccncc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.801
- 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
- 62.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 89.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 55.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
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
- 40.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 692
P.falciparum Sensitivity
Dataset #8 · 3932