Molecule card · MolClass #1385
Digitoxigenin
Digitoxigenin: 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
- DigitoxigeninFlucanozole Synergizer · compound_name
- MolClass ID
- 1385
- InChIKey
- XZTUSOXSLKTKJQ-CESUGQOBSA-N
- Canonical SMILES
- CC45(CCC(O)CC5(CCC1C4(CCC2(C)(C(CCC12(O))C=3COC(=O)C=3))))
- Standard InChI
- InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
- Stored Murcko scaffold
- O1[CH]C=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34
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.
- Strophanthidin#1344
- Digoxigenin#1925
- CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(CCC12O)C1COC(=O)C=1#155092
- CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1COC(=O)C=1#155095
- CC12CCC(O)CC1CCC1C2CCC2(C)C(CCC12O)C1COC(=O)C=1#155191
- CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1#155536
- CC12CCC(O)CC1CCC1C2C(O)CC2(C)C(CCC12O)C1COC(=O)C=1#156250
- CC12CCC(O)CC1CCC1C2CCC2(C)C(C(O)CC12O)C1COC(=O)C=1#156252
- CC12CCC3C(CCC4(O)CC(O)CCC34C=NNC(N)=O)C1(O)CCC2C1COC(=O)C=1#156253
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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.
Flucanozole Synergizer
Dataset #3 · Digitoxigenin