Molecule card · MolClass #960
LOPAC 00394
LOPAC 00394: 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
- (+)-Quisqualic acidCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 960
- InChIKey
- ASNFTDCKZKHJSW-UHFFFAOYSA-N
- Canonical SMILES
- [H]C(N)(CN1OC(=O)NC1(=O))C(=O)O
- Standard InChI
- InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)
- Stored Murcko scaffold
- [N]1O[CH]N[CH]1
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.
- 40539#9683
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -4.386
- 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
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 75.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 15.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 14.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 997