Molecule card · MolClass #2298
3alpha-ACETOXYDIHYDRODEOXYGEDUNIN
3alpha-ACETOXYDIHYDRODEOXYGEDUNIN: 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
- 3alpha-ACETOXYDIHYDRODEOXYGEDUNINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2298
- InChIKey
- HNFPPWVGLWDXQQ-ANTGHUBOSA-N
- Canonical SMILES
- CC(=O)OC3CCC4(C)(C5CCC2(C)(C(=CC(=O)OC2(c1ccoc1))C5(C)(C(CC4(C3(C)(C)))OC(C)=O)))
- Standard InChI
- InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20?,21?,23-,24-,26-,28+,29+,30+/m0/s1
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH]C=C3C2CCC4C3CCC5CCCCC54
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.
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1#151908
- CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)c1cocc1#151922
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C#155489
- CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1#155638
- CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1#156233
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 92.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.814
- 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 · -21.9929831556331