Molecule card · MolClass #259
LOPAC 00784
LOPAC 00784: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7-Chloro-4-hydroxy-2-phenyl-1,8-naphthyridineCompound induced Neuronal Stem Cell Differentiation · compound_name7-Chloro-4-hydroxy-2-phenyl-1,8-naphthyridineCompound accumulation in C. elegans · compound_name6105572P.falciparum Sensitivity · compound_name
- MolClass ID
- 259
- InChIKey
- JSCUNIPKMPNPFX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(nc2nc(ccc12)Cl)c3ccccc3
- Standard InChI
- InChI=1S/C14H9ClN2O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
- Stored Murcko scaffold
- n1cccc2ccc(nc12)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.418
- 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
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 60.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 85.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
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
- 63.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 271
Compound accumulation in C. elegans
Dataset #4 · 4.71274085808424
P.falciparum Sensitivity
Dataset #8 · 6105572