Molecule card · MolClass #232
LOPAC 00254
LOPAC 00254: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ClozapineCompound induced Neuronal Stem Cell Differentiation · compound_nameClozapineFlucanozole Synergizer · compound_name103165765Liver Toxcicity · compound_name
- MolClass ID
- 232
- InChIKey
- QZUDBNBUXVUHMW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C3=Nc4cc(ccc4(Nc2ccccc23))Cl
- Standard InChI
- InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2Nc3ccccc3C1N4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.864
- 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
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 90.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 82.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 75.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 242
Flucanozole Synergizer
Dataset #3 · Clozapine
Toxicity Benchmark
Dataset #5 · 5786-21-0
BetaCell Transdifferentiation
Dataset #11 · 417
Liver Toxcicity
Dataset #17 · 103165765
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM29