Molecule card · MolClass #2055
Tomatidine
Tomatidine: 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
- TomatidineFlucanozole Synergizer · compound_name
- MolClass ID
- 2055
- InChIKey
- XYNPYHXGMWJBLV-VXPJTDKGSA-N
- Canonical SMILES
- CC1CCC4(NC1)(OC5CC3C6CCC2CC(O)CCC2(C)C6(CCC3(C)C5(C4(C))))
- Standard InChI
- InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
- Stored Murcko scaffold
- O1C2CC3C4CCC5CCCCC5C4CCC3C2CC16NCCCC6
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.653 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.11
- 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 · Tomatidine