Molecule card · MolClass #48496
842486
842486: 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
- 842486Mitochondrial Fusion · compound_name
- MolClass ID
- 48496
- InChIKey
- PBCVLDWUVBMURW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1nc(ccc1(O))CN2CCOCC2
- Standard InChI
- InChI=1S/C14H22N2O2/c1-14(2,3)13-12(17)5-4-11(15-13)10-16-6-8-18-9-7-16/h4-5,17H,6-10H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1CN2CCOCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.866
- 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 · 842486