Molecule card · MolClass #1733
Molsidomine
Molsidomine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- MolsidomineFlucanozole Synergizer · compound_name123094309Liver Toxcicity · compound_name
- MolClass ID
- 1733
- InChIKey
- XLFWDASMENKTKL-NTMALXAHSA-N
- Canonical SMILES
- CCOC(=O)N=C1C=[N+]([N-]O1)N2CCOCC2
- Standard InChI
- InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/b10-8-
- Stored Murcko scaffold
- [N-]1O[CH]C=[N+]1N2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.309
- 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 · Molsidomine
Liver Toxcicity
Dataset #17 · 123094309