Molecule card · MolClass #8763
6804-07-5
6804-07-5: 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
- 56320644Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 8763
- InChIKey
- OVGGLBAWFMIPPY-WUXMJOGZSA-N
- Canonical SMILES
- COC(=O)NN=Cc2c[n+]([O-])c1ccccc1[n+]2([O-])
- Standard InChI
- InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+
- Stored Murcko scaffold
- c1ccc2[nH+]cc[nH+]c2c1
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.
- 23696-28-8#7682
- 118174-26-8#7820
- 17987-99-4#8209
- 6795-27-3#8705
- 858394#27481
- 24781757#33565
- 858629#35640
- 7972193#37207
- [O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21#156097
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.607
- 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.
Ames Categorization
Dataset #6 · 6804-07-5
Auto-fluorescence Prediction
Dataset #13 · 3078276
Antifungal Pump Inhibitors
Dataset #18 · 56320644