Molecule card · MolClass #246
LOPAC 00496
LOPAC 00496: 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
- CarbamazepineCompound induced Neuronal Stem Cell Differentiation · compound_nameCarbamazepineFlucanozole Synergizer · compound_nameCarbamazepineBlood Brain Barrier · compound_name2554P.falciparum Sensitivity · compound_name103177753Liver Toxcicity · compound_name
- MolClass ID
- 246
- InChIKey
- FFGPTBGBLSHEPO-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)N2c3ccccc3(C=Cc1ccccc12)
- Standard InChI
- InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
- Stored Murcko scaffold
- [N]1c2ccccc2C=Cc3ccccc13
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
- 3
- 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
- 46.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.296
- 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
- 68.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 68.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
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
- 33.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 258
Flucanozole Synergizer
Dataset #3 · Carbamazepine
Blood Brain Barrier
Dataset #7 · Carbamazepine
P.falciparum Sensitivity
Dataset #8 · 2554
Liver Toxcicity
Dataset #17 · 103177753
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM59