Molecule card · MolClass #39428
3717213
3717213: 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
- 3717213Mitochondrial Fusion · compound_name
- MolClass ID
- 39428
- InChIKey
- PBBNFPFIUACSDL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)CC=2OC(CO)=CC(=O)C=2(O)
- Standard InChI
- InChI=1S/C14H20N2O6/c1-2-21-14(20)16-5-3-15(4-6-16)8-12-13(19)11(18)7-10(9-17)22-12/h7,17,19H,2-6,8-9H2,1H3
- Stored Murcko scaffold
- [N]1CCN(CC=2OC=C[CH]C2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.343
- 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 · 3717213