Molecule card · MolClass #39884
847504
847504: 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
- 847504Mitochondrial Fusion · compound_name
- MolClass ID
- 39884
- InChIKey
- NTSUVELTZREXFU-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)N3C(=O)C1(OCCO1)c2ccccc23
- Standard InChI
- InChI=1S/C13H14N2O4/c1-2-14-12(17)15-10-6-4-3-5-9(10)13(11(15)16)18-7-8-19-13/h3-6H,2,7-8H2,1H3,(H,14,17)
- Stored Murcko scaffold
- [N]1[CH]C2(OCCO2)c3ccccc13
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.643
- 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 · 847504