Molecule card · MolClass #1000
LOPAC 01319
LOPAC 01319: 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
- SR 2640Compound induced Neuronal Stem Cell Differentiation · compound_nameSR 2640Compound accumulation in C. elegans · compound_name128355P.falciparum Sensitivity · compound_name
- MolClass ID
- 1000
- InChIKey
- LMPZHLXYBWGGNT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c4ccccc4(Nc1cccc(c1)OCc2ccc3ccccc3(n2))
- Standard InChI
- InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)
- Stored Murcko scaffold
- n1c2ccccc2ccc1COc3cccc(c3)Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.095
- 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
active
- Model confidence
- 69.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
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
- 30.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 57.5%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1037
Compound accumulation in C. elegans
Dataset #4 · -4.28653290116663
P.falciparum Sensitivity
Dataset #8 · 128355