Molecule card · MolClass #47432
24819652
24819652: 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
- 24819652Mitochondrial Fusion · compound_name
- MolClass ID
- 47432
- InChIKey
- RTYOVRXGHCYYCG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)SC=C2C(=O)OC(C)(C)OC2(=O)
- Standard InChI
- InChI=1S/C17H20O4S/c1-16(2,3)11-6-8-12(9-7-11)22-10-13-14(18)20-17(4,5)21-15(13)19/h6-10H,1-5H3
- Stored Murcko scaffold
- O1[CH]C([CH]OC1)=CSc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.29
- 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 · 24819652