Molecule card · MolClass #43640
4244423
4244423: 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
- 4244423Mitochondrial Fusion · compound_name
- MolClass ID
- 43640
- InChIKey
- JOIJTDPRZVSUQO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C(=O)C1(OCCO1)c2ccccc23)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C18H14FNO4/c19-13-7-5-12(6-8-13)16(21)11-20-15-4-2-1-3-14(15)18(17(20)22)23-9-10-24-18/h1-8H,9-11H2
- Stored Murcko scaffold
- O1CCOC12[CH]N(c3ccccc32)C[CH]c4ccccc4
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.
- 7975835#44132
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.803
- 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 · 4244423