Molecule card · MolClass #52441
853301
853301: 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
- 853301Mitochondrial Fusion · compound_name
- MolClass ID
- 52441
- InChIKey
- XNOKFYDSIPIYCR-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3ccn(c1ccc(F)cc1)c3(cc2(C(=O)OC))
- Standard InChI
- InChI=1S/C16H15FN2O2/c1-3-18-13-8-9-19(12-6-4-11(17)5-7-12)14(13)10-15(18)16(20)21-2/h4-10H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc3[nH]ccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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 · 853301