Molecule card · MolClass #45754
3717376
3717376: 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
- 3717376Mitochondrial Fusion · compound_name
- MolClass ID
- 45754
- InChIKey
- ITFFQBXHYNFEIP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(F))C(NC(=O)N2CCOCC2)=C(Cl)Cl
- Standard InChI
- InChI=1S/C14H15Cl2FN2O2/c1-9-2-3-10(8-11(9)17)12(13(15)16)18-14(20)19-4-6-21-7-5-19/h2-3,8H,4-7H2,1H3,(H,18,20)
- Stored Murcko scaffold
- O1CCN([CH]N[CH]c2ccccc2)CC1
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.
- 17407912#46307
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.978
- 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 · 3717376