Molecule card · MolClass #25663
4250593
4250593: 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
- 4250593Antifungal Pump Inhibitors · compound_name4250593Mitochondrial Fusion · compound_name
- MolClass ID
- 25663
- InChIKey
- ZKMJZXOMSGVIQP-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]4onc3c4(CCc2c3(nn(c1ccccc1Cl)[n+]2([O-])))
- Standard InChI
- InChI=1S/C12H8ClN5O3/c13-7-3-1-2-4-8(7)16-14-11-9(17(16)19)5-6-10-12(11)15-21-18(10)20/h1-4H,5-6H2
- Stored Murcko scaffold
- n1o[nH+]c2c1-c3nn([nH+]c3CC2)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.39
- 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 · 4250593
Mitochondrial Fusion
Dataset #19 · 4250593