Molecule card · MolClass #650
LOPAC 00372
LOPAC 00372: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Kynurenic acidCompound induced Neuronal Stem Cell Differentiation · compound_name3845P.falciparum Sensitivity · compound_name
- MolClass ID
- 650
- InChIKey
- HCZHHEIFKROPDY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cc(O)c2ccccc2(n1)
- Standard InChI
- InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
- Stored Murcko scaffold
- n1cccc2ccccc12
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.
- LOPAC 00503#298
- LOPAC 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
- 14204-98-9#3007
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.423
- 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
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 81.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- In domain
- Scaffold similarity
- 89.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 98.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 95.3%
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
- In domain
- Scaffold similarity
- 54.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.7%
- Applicability domain
- In domain
- Scaffold similarity
- 95.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 677
Toxicity Benchmark
Dataset #5 · 492-27-3
Ames Categorization
Dataset #6 · 492-27-3
P.falciparum Sensitivity
Dataset #8 · 3845