Molecule card · MolClass #605
LOPAC 01000
LOPAC 01000: 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
- L-701,324Compound induced Neuronal Stem Cell Differentiation · compound_nameL-701,324Compound accumulation in C. elegans · compound_name982136P.falciparum Sensitivity · compound_name
- MolClass ID
- 605
- InChIKey
- PDJGPBAMXFVBLT-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1cc(ccc1C(O)=C4(c2ccc(cc2)Oc3ccccc3))Cl
- Standard InChI
- InChI=1S/C21H14ClNO3/c22-14-8-11-17-18(12-14)23-21(25)19(20(17)24)13-6-9-16(10-7-13)26-15-4-2-1-3-5-15/h1-12H,(H2,23,24,25)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)C=3[CH]Nc4ccccc4C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.123
- 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
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
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
- Outside domain
- Scaffold similarity
- 29.4%
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
- 66.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 628
Compound accumulation in C. elegans
Dataset #4 · 14.5938157384718
P.falciparum Sensitivity
Dataset #8 · 982136