Molecule card · MolClass #50422
17514377
17514377: 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
- 17514377Mitochondrial Fusion · compound_name
- MolClass ID
- 50422
- InChIKey
- PUJGHBPPOHGHEG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C3(CCNS(=O)(=O)c2ccc(C)cc2)(CCOC(C3)C(C)C)
- Standard InChI
- InChI=1S/C24H33NO4S/c1-18(2)23-17-24(14-16-29-23,21-7-5-6-8-22(21)28-4)13-15-25-30(26,27)20-11-9-19(3)10-12-20/h5-12,18,23,25H,13-17H2,1-4H3
- Stored Murcko scaffold
- O1CCC(c2ccccc2)(CC1)CCNSc3ccccc3
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
- 4
- 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
- 73.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.528
- 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 · 17514377