Molecule card · MolClass #2189
EPIAFZELECHIN TRIMETHYL ETHER
EPIAFZELECHIN TRIMETHYL ETHER: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- EPIAFZELECHIN TRIMETHYL ETHERCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2189
- InChIKey
- NMLBREXWQRPOJH-YJBOKZPZSA-N
- Canonical SMILES
- COc1ccc(cc1)C2Oc3cc(cc(OC)c3(CC2(O)))OC
- Standard InChI
- InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3/t15-,18-/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2CCC1c3ccccc3
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.
- LOPAC 00753#185
- Epicatechin-(-)#1407
- .#2303
- 8-IODOCATECHIN TETRAMETHYL ETHER#2311
- COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O#151902
- O.OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1#155459
- OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1#155613
- Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2#155617
- Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2#155618
- COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2#155620
- COc1ccc(C2Oc3c(I)c(OC)cc(OC)c3CC2O)cc1OC#155643
- CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2#155986
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -4.48760290023835