Molecule card · MolClass #47801
4249859
4249859: 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
- 4249859Mitochondrial Fusion · compound_name
- MolClass ID
- 47801
- InChIKey
- FBYGRQIUGFDSQK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COC(=O)n1ccc(n1)C(=O)N2CCCCC2
- Standard InChI
- InChI=1S/C14H21N3O3/c1-11(2)10-20-14(19)17-9-6-12(15-17)13(18)16-7-4-3-5-8-16/h6,9,11H,3-5,7-8,10H2,1-2H3
- Stored Murcko scaffold
- [N]1N=C(C=C1)[CH]N2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.937
- 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 · 4249859