Molecule card · MolClass #38217
3717971
3717971: 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
- 3717971Mitochondrial Fusion · compound_name
- MolClass ID
- 38217
- InChIKey
- PDHXMLKBOAKSBV-QPEQYQDCSA-N
- Canonical SMILES
- COc1ccc(cc1)N2C(=O)C(CC(=O)O)SC2(=CC(C)=O)
- Standard InChI
- InChI=1S/C15H15NO5S/c1-9(17)7-13-16(10-3-5-11(21-2)6-4-10)15(20)12(22-13)8-14(18)19/h3-7,12H,8H2,1-2H3,(H,18,19)/b13-7-
- Stored Murcko scaffold
- S1[CH]N([CH]C1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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 · 3717971