Molecule card · MolClass #386
LOPAC 00168
LOPAC 00168: 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
- AminobenztropineCompound induced Neuronal Stem Cell Differentiation · compound_name2143P.falciparum Sensitivity · compound_name
- MolClass ID
- 386
- InChIKey
- KZFDKINRISJFCO-UHFFFAOYSA-N
- Canonical SMILES
- CN4C1CCC4(CC(C1)OC(c2ccccc2)c3ccccc3(N))
- Standard InChI
- InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3
- Stored Murcko scaffold
- O(C(c1ccccc1)c2ccccc2)C3CC4NC(CC4)C3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.464
- 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
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 51.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 61.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
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
- 38.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 84.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 399
P.falciparum Sensitivity
Dataset #8 · 2143