Molecule card · MolClass #26971
22413176
22413176: 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
- 22413176Antifungal Pump Inhibitors · compound_name22413176Mitochondrial Fusion · compound_name
- MolClass ID
- 26971
- InChIKey
- LGXFJUDOIQFSEW-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccnc1n3cnc2ccccc23
- Standard InChI
- InChI=1S/C12H8N4O2/c17-16(18)11-6-3-7-13-12(11)15-8-14-9-4-1-2-5-10(9)15/h1-8H
- Stored Murcko scaffold
- n1ccccc1-n2cnc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.555
- 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 · 22413176
Mitochondrial Fusion
Dataset #19 · 22413176