Molecule card · MolClass #52450
852695
852695: 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
- 852695Mitochondrial Fusion · compound_name
- MolClass ID
- 52450
- InChIKey
- KMZCWLSIYWKCRX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C2)C(C)C
- Standard InChI
- InChI=1S/C16H22N2O3/c1-4-21-14-7-5-13(6-8-14)17-16(20)12-9-15(19)18(10-12)11(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,20)
- Stored Murcko scaffold
- [N]1[CH]CC([CH]Nc2ccccc2)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.459
- 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 · 852695