Molecule card · MolClass #48781
3717062
3717062: 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
- 3717062Mitochondrial Fusion · compound_name
- MolClass ID
- 48781
- InChIKey
- UGCVKHLTCDLYDY-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C2CCC3(CS(=O)(=O)NCc1ccc(cc1)C(=O)O)(C(=O)C2))
- Standard InChI
- InChI=1S/C18H23NO5S/c1-17(2)14-7-8-18(17,15(20)9-14)11-25(23,24)19-10-12-3-5-13(6-4-12)16(21)22/h3-6,14,19H,7-11H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- S(NCc1ccccc1)CC23[CH]CC(CC2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.172
- 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 · 3717062