Molecule card · MolClass #27929
22411041
22411041: 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
- 22411041Antifungal Pump Inhibitors · compound_name22411041Mitochondrial Fusion · compound_name
- MolClass ID
- 27929
- InChIKey
- FLYKERXELOIGQB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc(c(c1)[N+](=O)[O-])n2ccnc2
- Standard InChI
- InChI=1S/C10H7N3O4/c14-10(15)7-1-2-8(9(5-7)13(16)17)12-4-3-11-6-12/h1-6H,(H,14,15)
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 98.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.339
- 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 · 22411041
Mitochondrial Fusion
Dataset #19 · 22411041