Molecule card · MolClass #25644
4263854
4263854: 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
- 4263854Antifungal Pump Inhibitors · compound_name4263854Mitochondrial Fusion · compound_name
- MolClass ID
- 25644
- InChIKey
- YSJIJNJRJOXILV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCc2c3(nn(c1ccccc1)[n+]2([O-]))
- Standard InChI
- InChI=1S/C12H11N3O2/c16-11-8-4-7-10-12(11)13-14(15(10)17)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- Stored Murcko scaffold
- n1c2[CH]CCCc2[nH+]n1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.351
- 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 · 4263854
Mitochondrial Fusion
Dataset #19 · 4263854