Molecule card · MolClass #37819
17509355
17509355: 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
- 17509355Mitochondrial Fusion · compound_name
- MolClass ID
- 37819
- InChIKey
- IIPJPUJXHJMBLM-KSMSJBKCSA-N
- Canonical SMILES
- OC(C=Cc1ccc(F)cc1)=CC2=Nc3ccccc3(OC2(=O))
- Standard InChI
- InChI=1S/C18H12FNO3/c19-13-8-5-12(6-9-13)7-10-14(21)11-16-18(22)23-17-4-2-1-3-15(17)20-16/h1-11,21H/b10-7+,14-11-
- Stored Murcko scaffold
- N1=C([CH]Oc2ccccc12)C=CC=Cc3ccccc3
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
- 3
- 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
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.398
- 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 · 17509355