Molecule card · MolClass #50562
17508879
17508879: 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
- 17508879Mitochondrial Fusion · compound_name
- MolClass ID
- 50562
- InChIKey
- JWSPOYWIADRWOW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)C3(CC3(C(=O)Nc2ccc(cc2(O))[N+](=O)[O-]))(c4cccc(C)c4)
- Standard InChI
- InChI=1S/C24H22N2O4/c1-15-5-3-7-17(11-15)24(18-8-4-6-16(2)12-18)14-20(24)23(28)25-21-10-9-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CC2(c3ccccc3)c4ccccc4
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
- 3
- 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
- 92.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.558
- 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 · 17508879