Molecule card · MolClass #46031
14722675
14722675: 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
- 14722675Mitochondrial Fusion · compound_name
- MolClass ID
- 46031
- InChIKey
- RDPIPPDYPKSJQA-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(=O)CC(C1(=O))Sc2ccccc2(C(=O)O)
- Standard InChI
- InChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)
- Stored Murcko scaffold
- [N]1[CH]CC(Sc2ccccc2)[CH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.211
- 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 · 14722675