Molecule card · MolClass #336
LOPAC 00355
LOPAC 00355: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CNQX disodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 336
- InChIKey
- YCXDDPGRZKUGDG-UHFFFAOYSA-L
- Canonical SMILES
- N#Cc1cc2nc(O[Na])c(nc2(cc1[N+](=O)[O-]))O[Na]
- Standard InChI
- InChI=1S/C9H4N4O4.2Na/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;;/h1-2H,(H,11,14)(H,12,15);;/q;2*+1/p-2
- Stored Murcko scaffold
- n1ccnc2ccccc12
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.
- 91-19-0#2650
- 161696-98-6#2698
- 7576-88-7#2890
- 188699-57-2#3180
- 161696-99-7#3189
- 61875-33-0#3500
- 161697-01-4#3655
- 156243-44-6#3908
- 7251-61-8#4196
- 161697-04-7#4900
- 13593-03-8#5619
- 2213-63-0#6242
- 161697-03-6#6343
- 92116-67-1#6828
- 161697-00-3#7247
- 2821#9723
- 1983788#16000
- 2075423#16773
- 2063222#17333
- 1985361#17410
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.659
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 94.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 95.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 58.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.6%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 90.5%
- Applicability domain
- In domain
- Scaffold similarity
- 92.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 81.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 348