Molecule card · MolClass #25537
24811188
24811188: 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
- 24811188Antifungal Pump Inhibitors · compound_name24811188Mitochondrial Fusion · compound_name
- MolClass ID
- 25537
- InChIKey
- BQFJBUKSYLYOMP-UHFFFAOYSA-N
- Canonical SMILES
- CC1COC2N=C(NC2(O1))N[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H10N4O4/c1-3-2-13-4-5(14-3)8-6(7-4)9-10(11)12/h3-5H,2H2,1H3,(H2,7,8,9)
- Stored Murcko scaffold
- N1=CNC2OCCOC12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.584
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24811188
Mitochondrial Fusion
Dataset #19 · 24811188