Molecule card · MolClass #41399
3716736
3716736: 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
- 3716736Mitochondrial Fusion · compound_name
- MolClass ID
- 41399
- InChIKey
- WJWHLTYQIODPJP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC2(NC1CCCCC1)(Oc3ccccc3(O2))
- Standard InChI
- InChI=1S/C16H22N2O4/c1-2-20-15(19)18-16(17-12-8-4-3-5-9-12)21-13-10-6-7-11-14(13)22-16/h6-7,10-12,17H,2-5,8-9H2,1H3,(H,18,19)
- Stored Murcko scaffold
- O1c2ccccc2OC1NC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.781
- 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 · 3716736