Molecule card · MolClass #46361
4242074
4242074: 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
- 4242074Mitochondrial Fusion · compound_name
- MolClass ID
- 46361
- InChIKey
- FUKQHJMXLMLBMA-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cc(c(cc2(NC(=O)c1ccccc1))OCC)N4C(=O)CC3CS(=O)(=O)CC34
- Standard InChI
- InChI=1S/C23H26N2O6S/c1-3-30-20-12-18(25-19-14-32(28,29)13-16(19)10-22(25)26)21(31-4-2)11-17(20)24-23(27)15-8-6-5-7-9-15/h5-9,11-12,16,19H,3-4,10,13-14H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- S1CC2N([CH]CC2C1)c3ccc(cc3)N[CH]c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.494
- 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 · 4242074