Molecule card · MolClass #46018
17386622
17386622: 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
- 17386622Mitochondrial Fusion · compound_name
- MolClass ID
- 46018
- InChIKey
- KETFDVIBZCVBPX-SAPNQHFASA-N
- Canonical SMILES
- Cc3ccccc3(N=C1C=C(O)Oc2ccccc12)
- Standard InChI
- InChI=1S/C16H13NO2/c1-11-6-2-4-8-13(11)17-14-10-16(18)19-15-9-5-3-7-12(14)15/h2-10,18H,1H3/b17-14+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=COc3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.649
- 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 · 17386622