Molecule card · MolClass #46050
17388042
17388042: 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
- 17388042Mitochondrial Fusion · compound_name
- MolClass ID
- 46050
- InChIKey
- DFOUMKWDEKEKKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc(cc1(O))N2Cc3ccccc3(C2)
- Standard InChI
- InChI=1S/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N2Cc3ccccc3C2
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.
- 894444#10621
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.387
- 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 · 17388042