Molecule card · MolClass #41776
865962
865962: 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
- 865962Mitochondrial Fusion · compound_name
- MolClass ID
- 41776
- InChIKey
- RKNQVTJVGAUYLZ-VLGSPTGOSA-N
- Canonical SMILES
- CC(C)(C)C(=O)N=C4N(c1ccc2OCOc2(c1))C3CS(=O)(=O)CC3S4
- Standard InChI
- InChI=1S/C17H20N2O5S2/c1-17(2,3)15(20)18-16-19(11-7-26(21,22)8-14(11)25-16)10-4-5-12-13(6-10)24-9-23-12/h4-6,11,14H,7-9H2,1-3H3/b18-16-
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N3[CH]SC4CSCC34
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.467
- 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 · 865962