Molecule card · MolClass #117
LOPAC 00022
LOPAC 00022: 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
- AlloxazineCompound induced Neuronal Stem Cell Differentiation · compound_name5372720P.falciparum Sensitivity · compound_name
- MolClass ID
- 117
- InChIKey
- HAUGRYOERYOXHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)c2nc3ccccc3(nc2(N1))
- Standard InChI
- InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
- Stored Murcko scaffold
- n1c2ccccc2nc3N[CH]N[CH]c13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.238
- 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
- 76.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 52.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 91.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 124
P.falciparum Sensitivity
Dataset #8 · 5372720