Molecule card · MolClass #1113
LOPAC 00238
LOPAC 00238: 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
- TriamtereneCompound induced Neuronal Stem Cell Differentiation · compound_nameTriamtereneFlucanozole Synergizer · compound_name5546P.falciparum Sensitivity · compound_name
- MolClass ID
- 1113
- InChIKey
- FNYLWPVRPXGIIP-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(N)c3nc(c1ccccc1)c(N)nc3(n2)
- Standard InChI
- InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
- Stored Murcko scaffold
- n1cnc2ncc(nc2c1)-c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.642
- 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
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 74.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
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
- 56.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1154
Flucanozole Synergizer
Dataset #3 · Triamterene
Toxicity Benchmark
Dataset #5 · 396-01-0
Ames Categorization
Dataset #6 · 396-01-0
P.falciparum Sensitivity
Dataset #8 · 5546
Auto-fluorescence Prediction
Dataset #13 · 1061