Molecule card · MolClass #52397
856728
856728: 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
- 856728Mitochondrial Fusion · compound_name
- MolClass ID
- 52397
- InChIKey
- OYQKSESMHSMUDW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N3C(=O)C(C(=O)Nc1ccccc1S(N)(=O)=O)=C(O)c2ccccc23
- Standard InChI
- InChI=1S/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12,24H,3H2,1-2H3,(H,22,25)(H2,21,27,28)
- Stored Murcko scaffold
- n1cc([CH]Nc2ccccc2)cc3ccccc13
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.
- 24801068#49447
- 7976488#51948
- 4258099#52088
- COc1cc(Cl)ccc1NC(=O)C1=C(O)c2ccccc2N(CC=C)C1=O#152395
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.18
- 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 · 856728