Molecule card · MolClass #1661
Dihydroergotoxine mesylate
Dihydroergotoxine mesylate: 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
- Dihydroergotoxine mesylateFlucanozole Synergizer · compound_name
- MolClass ID
- 1661
- InChIKey
- Not recorded
- Canonical SMILES
- [*]C6C(=O)N1CCCC1C7(O)(OC(NC(=O)C3CC2c5cccc4[nH]cc(CC2N(C)C3)c45)(C(C)C)C(=O)N67)
- Standard InChI
- null
- Stored Murcko scaffold
- O1C([CH]N2C[CH]N3CCCC3C12)N[CH]C4CNC5Cc6c[nH]c7cccc(c76)C5C4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 520.601 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.975
- 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 · Dihydroergotoxine mesylate