Molecule card · MolClass #2103
SAPPANONE A TRIMETHYL ETHER
SAPPANONE A TRIMETHYL 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
- SAPPANONE A TRIMETHYL ETHERCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2103
- InChIKey
- YKRAQIAZPKGEIC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)C(COc2(c1))=Cc3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C19H18O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(=Cc3ccccc3)C1
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.
- 2060397#11936
- S 14382#80682
- SEW 01542#81320
- O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21#150862
- O=C1C(=Cc2c(F)cccc2Cl)COc2ccc(F)cc21#151876
- Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1#154853
- COc1ccc2C(=O)C(COc2c1)=Cc1ccc(OC)c(O)c1#156274
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.883
- 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
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 62.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 62.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
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
- 40.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 67.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 2.0258342156453