Molecule card · MolClass #1200
LOPAC 01192
LOPAC 01192: 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
- RotenoneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1200
- InChIKey
- JUVIOZPCNVVQFO-UHFFFAOYSA-N
- Canonical SMILES
- [H]C35(COc1cc(OC)c(cc1C5([H])(C(=O)c4ccc2OC(Cc2c4(O3))C(=C)C))OC)
- Standard InChI
- InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3
- Stored Murcko scaffold
- O1c2ccc3[CH]C4c5ccccc5OCC4Oc3c2CC1
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.
- ROTENONE#2136
- 6758#9694
- 3173749#11917
- COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)C#151916
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.558
- 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
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 65.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
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
- 33.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1245
Toxicity Benchmark
Dataset #5 · 83-79-4
Ames Categorization
Dataset #6 · 83-79-4