Molecule card · MolClass #52080
4258418
4258418: 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
- 4258418Mitochondrial Fusion · compound_name
- MolClass ID
- 52080
- InChIKey
- LHQSXNQSQNPTRT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C4C1C=CC(C1)C4(C(=O)Nc2ccc(cc2)C(=O)N3CCCCC3)
- Standard InChI
- InChI=1S/C21H24N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h4-9,14-15,17-18H,1-3,10-12H2,(H,22,24)(H,26,27)
- Stored Murcko scaffold
- c1cc(ccc1[CH]N2CCCCC2)N[CH]C3CC4C=CC3C4
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
- 6
- 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
- 86.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.024
- 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 · 4258418