Molecule card · MolClass #48613
17517246
17517246: 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
- 17517246Mitochondrial Fusion · compound_name
- MolClass ID
- 48613
- InChIKey
- KLRGIWXFLQHIMQ-JCGHQQRISA-N
- Canonical SMILES
- CCOC(=O)C=C4N(CC(=O)NCc1ccc2OCOc2(c1))C(=O)C(=Cc3ccccc3(C))S4
- Standard InChI
- InChI=1S/C25H24N2O6S/c1-3-31-24(29)12-23-27(25(30)21(34-23)11-18-7-5-4-6-16(18)2)14-22(28)26-13-17-8-9-19-20(10-17)33-15-32-19/h4-12H,3,13-15H2,1-2H3,(H,26,28)/b21-11-,23-12-
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN[CH]CN3[CH]SC(=Cc4ccccc4)[CH]3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.356
- 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 · 17517246