Molecule card · MolClass #26493
22413602
22413602: 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
- 22413602Antifungal Pump Inhibitors · compound_name22413602Mitochondrial Fusion · compound_name
- MolClass ID
- 26493
- InChIKey
- QXYLNEOZDMNTIJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC[n+]1ccc(cc1)c3nc2c(cccc2[N+](=O)[O-])[[nH]-]3
- Standard InChI
- InChI=1S/C16H16N4O2/c1-2-3-9-19-10-7-12(8-11-19)16-17-13-5-4-6-14(20(21)22)15(13)18-16/h4-8,10-11H,2-3,9H2,1H3
- Stored Murcko scaffold
- n1c([n-]c2ccccc12)-c3cc[nH+]cc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.186
- 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 · 22413602
Mitochondrial Fusion
Dataset #19 · 22413602