Molecule card · MolClass #2216
DIGITOXIN
DIGITOXIN: 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
- DIGITOXINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2216
- InChIKey
- WDJUZGPOPHTGOT-KQHXZRDESA-N
- Canonical SMILES
- [H]C48(CCC1C(CCC2(C)(C(CCC12(O))C=3COC(=O)C=3))C8(C)(CCC(C4)OC7CC(O)C(OC6CC(O)C(OC5CC(O)C(O)C(C)O5)C(C)O6)C(C)O7))
- Standard InChI
- InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21+,22-,24-,25+,26-,27?,28?,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,40+,41+/m1/s1
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCC(OC6OCC(OC7OCC(OC8OCCCC8)CC7)CC6)CC5CCC34
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.
- GITOXIN#2079
- HMDB01917#24306
- 103707689#25158
- 103556970#25223
- CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2COC(=O)C=2)C1#155192
- CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O#155762
- CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2COC(=O)C=2)C1#156384
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 182.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 764.941 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.415
- 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 · 6.13265659941863