Molecule card · MolClass #1486
Nitrofurantoin
Nitrofurantoin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- NitrofurantoinFlucanozole Synergizer · compound_name103179088Liver Toxcicity · compound_name
- MolClass ID
- 1486
- InChIKey
- NXFQHRVNIOXGAQ-YCRREMRBSA-N
- Canonical SMILES
- O=C2CN(N=Cc1ccc(o1)[N+](=O)[O-])C(=O)N2
- Standard InChI
- InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]N[CH]C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.093
- 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 · Nitrofurantoin
Ames Categorization
Dataset #6 · 67-20-9
Liver Toxcicity
Dataset #17 · 103179088