Molecule card · MolClass #41502
4242243
4242243: 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
- 4242243Mitochondrial Fusion · compound_name
- MolClass ID
- 41502
- InChIKey
- LBHQEARAAORMKS-UHFFFAOYSA-N
- Canonical SMILES
- OCC3=CC(=O)C(O)=C(CN1CCN(CC1)c2ccccc2(F))O3
- Standard InChI
- InChI=1S/C17H19FN2O4/c18-13-3-1-2-4-14(13)20-7-5-19(6-8-20)10-16-17(23)15(22)9-12(11-21)24-16/h1-4,9,21,23H,5-8,10-11H2
- Stored Murcko scaffold
- O1C=C[CH]C=C1CN2CCN(c3ccccc3)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 4242243