Molecule card · MolClass #42821
857615
857615: 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
- 857615Mitochondrial Fusion · compound_name
- MolClass ID
- 42821
- InChIKey
- QNERVFMVXCWNMB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(C(=O)OCC)(C(CC(O)N1(C(C)=O))c2ccccc2)
- Standard InChI
- InChI=1S/C18H23NO6/c1-4-24-16(22)18(17(23)25-5-2)14(13-9-7-6-8-10-13)11-15(21)19(18)12(3)20/h6-10,14-15,21H,4-5,11H2,1-3H3
- Stored Murcko scaffold
- [N]1CCC(c2ccccc2)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.84
- 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 · 857615