Molecule card · MolClass #43231
14731905
14731905: 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
- 14731905Mitochondrial Fusion · compound_name
- MolClass ID
- 43231
- InChIKey
- GGTADLAAPJFJSF-ATJXCDBQSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)S(=O)(=O)ON=C2CCCCC2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H25N3O7S/c1-22(2,3)15-8-11-17(12-9-15)33(30,31)32-23-20-7-5-4-6-18(20)19-13-10-16(24(26)27)14-21(19)25(28)29/h8-14,18H,4-7H2,1-3H3/b23-20-
- Stored Murcko scaffold
- N(OSc1ccccc1)=C2CCCCC2c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.392
- 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 · 14731905