Molecule card · MolClass #2067
ROTENONIC ACID, METHYL ETHER
ROTENONIC ACID, METHYL 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
- ROTENONIC ACID, METHYL ETHERCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2067
- InChIKey
- QADCCYSYLNTZHV-FCHUYYIVSA-N
- Canonical SMILES
- [H]C24(COc1cc(OC)c(cc1C4([H])(C(=O)c3ccc(OC)c(CC=C(C)C)c3(O2)))OC)
- Standard InChI
- InChI=1S/C24H26O6/c1-13(2)6-7-14-17(26-3)9-8-15-23(25)22-16-10-19(27-4)20(28-5)11-18(16)29-12-21(22)30-24(14)15/h6,8-11,21-22H,7,12H2,1-5H3/t21-,22+/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2C3[CH]c4ccccc4OC3C1
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.811
- 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 · 5.96944456115292