Molecule card · MolClass #2155
LEOIDIN DIMETHYL ETHER
LEOIDIN DIMETHYL ETHER: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- LEOIDIN DIMETHYL ETHERCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2155
- InChIKey
- PDTLWAZKMKQSLD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(C)c3Oc1c(c(C)c(c(OC)c1Cl)Cl)C(=O)Oc3(c(C)c2(OC))
- Standard InChI
- InChI=1S/C20H18Cl2O7/c1-7-10-17(13(22)18(26-5)12(7)21)28-15-8(2)11(19(23)27-6)14(25-4)9(3)16(15)29-20(10)24/h1-6H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2Oc3ccccc13
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.
- .#2184
- .#2281
- 84-24-2#4562
- 2060381#16929
- 24824092#44804
- COc1cc(C(O)=O)c2Oc3c(C(O)O)c(O)cc(C)c3C(=O)Oc2c1C#151917
- COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2#155560
- COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2#155561
- Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2#155562
- COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(C)=O)c(Cl)c(C)c1C(=O)O2#155684
- COc1c(C)c2OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3Oc2c(C)c1Cl#156327
- CC(=O)Oc1c(Cl)c(C)c2Oc3c(Cl)c(OC(C)=O)c(Cl)c(C)c3C(=O)Oc2c1Cl#156351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.403
- 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
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 73.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
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
- 65.6%
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
- 37.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -8.81590254730388