Molecule card · MolClass #946
LOPAC 00067
LOPAC 00067: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PrimidoneCompound induced Neuronal Stem Cell Differentiation · compound_namePrimidoneFlucanozole Synergizer · compound_name4909P.falciparum Sensitivity · compound_name103224166Liver Toxcicity · compound_name56324597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 946
- InChIKey
- DQMZLTXERSFNPB-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C(=O)NCNC1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]NCN[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.574
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 89.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.4%
- Applicability domain
- In domain
- Scaffold similarity
- 74.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
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
- 35.4%
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
- 72.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 979
Flucanozole Synergizer
Dataset #3 · Primidone
Toxicity Benchmark
Dataset #5 · 125-33-7
Ames Categorization
Dataset #6 · 125-33-7
P.falciparum Sensitivity
Dataset #8 · 4909
Liver Toxcicity
Dataset #17 · 103224166
Antifungal Pump Inhibitors
Dataset #18 · 56324597