Molecule card · MolClass #25588
17512016
17512016: 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
- 17512016Antifungal Pump Inhibitors · compound_name17512016Mitochondrial Fusion · compound_name
- MolClass ID
- 25588
- InChIKey
- KJRQMNUUZYLTDG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C23(CNCN(CN(Cc1ccccc1)C2)C3)
- Standard InChI
- InChI=1S/C13H18N4O2/c18-17(19)13-7-14-10-16(9-13)11-15(8-13)6-12-4-2-1-3-5-12/h1-5,14H,6-11H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2CN3CNCC(C3)C2
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
- 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
- 61.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.714
- 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 · 17512016
Mitochondrial Fusion
Dataset #19 · 17512016