Molecule card · MolClass #43439
24829266
24829266: 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
- 24829266Mitochondrial Fusion · compound_name
- MolClass ID
- 43439
- InChIKey
- YQEFTPLHTBWGHM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)N1CC(C)OC(C)C1)c(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H19N3O5/c1-9-4-5-12(14(15-9)17(19)20)21-8-13(18)16-6-10(2)22-11(3)7-16/h4-5,10-11H,6-8H2,1-3H3
- Stored Murcko scaffold
- n1cccc(OC[CH]N2CCOCC2)c1
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
- 4
- 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
- 94.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.454
- 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 · 24829266