Molecule card · MolClass #40452
3713797
3713797: 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
- 3713797Mitochondrial Fusion · compound_name
- MolClass ID
- 40452
- InChIKey
- FXDPTAUXQSIQBK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nn(cc1(O))c3ccc2c(CCN2(C(C)=O))c3
- Standard InChI
- InChI=1S/C16H17N3O4/c1-3-23-16(22)15-14(21)9-19(17-15)12-4-5-13-11(8-12)6-7-18(13)10(2)20/h4-5,8-9,21H,3,6-7H2,1-2H3
- Stored Murcko scaffold
- n1cccn1-c2ccc3[N]CCc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.03
- 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 · 3713797