Molecule card · MolClass #43221
16953225
16953225: 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
- 16953225Mitochondrial Fusion · compound_name
- MolClass ID
- 43221
- InChIKey
- YYVDDTXYGXIHAB-UHFFFAOYSA-N
- Canonical SMILES
- CCOc4ccccc4(NC(=C(C(=O)c1ccc2OCCOc2(c1))[n+]3ccc(CC)cc3)[S-])
- Standard InChI
- InChI=1S/C26H26N2O4S/c1-3-18-11-13-28(14-12-18)24(26(33)27-20-7-5-6-8-21(20)30-4-2)25(29)19-9-10-22-23(17-19)32-16-15-31-22/h5-14,17H,3-4,15-16H2,1-2H3,(H-,27,29,33)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)[CH]C(=CNc3ccccc3)[n+]4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.294
- 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 · 16953225