Molecule card · MolClass #49426
24804771
24804771: 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
- 24804771Mitochondrial Fusion · compound_name
- MolClass ID
- 49426
- InChIKey
- QJKSAUHVJSTFEV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CCc3oc1c(cccc1[N+](=O)[O-])c3(c2ccc(C)o2)
- Standard InChI
- InChI=1S/C17H15NO5/c1-10(19)6-8-15-16(14-9-7-11(2)22-14)12-4-3-5-13(18(20)21)17(12)23-15/h3-5,7,9H,6,8H2,1-2H3
- Stored Murcko scaffold
- o1cccc1-c2coc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.622
- 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 · 24804771