Molecule card · MolClass #39477
24841330
24841330: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24841330Mitochondrial Fusion · compound_name
- MolClass ID
- 39477
- InChIKey
- VEZIRXKAJLPGAY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2cc(ccc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H10ClN3O4S/c14-10-5-4-9(17(20)21)7-11(10)15-12(18)8-22-13-3-1-2-6-16(13)19/h1-7H,8H2,(H,15,18)
- Stored Murcko scaffold
- S(c1cccc[nH+]1)C[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.153
- 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.
Mitochondrial Fusion
Dataset #19 · 24841330