Molecule card · MolClass #47289
4248724
4248724: 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
- 4248724Mitochondrial Fusion · compound_name
- MolClass ID
- 47289
- InChIKey
- DKEYYYOFCKTXQJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc5C(=O)N(C)C(c1ccccc1(F))C(C(=O)N2CCC3(CC2)(OCCO3))c5(cc4(OC))
- Standard InChI
- InChI=1S/C26H29FN2O6/c1-28-23(16-6-4-5-7-19(16)27)22(17-14-20(32-2)21(33-3)15-18(17)24(28)30)25(31)29-10-8-26(9-11-29)34-12-13-35-26/h4-7,14-15,22-23H,8-13H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2C([CH]N3CCC4(OCCO4)CC3)C1c5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.129
- 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 · 4248724