Molecule card · MolClass #52280
3711170
3711170: 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
- 3711170Mitochondrial Fusion · compound_name
- MolClass ID
- 52280
- InChIKey
- LHAKKUYATKQKCW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OCC(=O)Nc2cc(C)on2
- Standard InChI
- InChI=1S/C18H19ClF3N3O4/c1-9(2)16(23-13-5-4-11(7-12(13)19)18(20,21)22)17(27)28-8-15(26)24-14-6-10(3)29-25-14/h4-7,9,16,23H,8H2,1-3H3,(H,24,25,26)
- Stored Murcko scaffold
- n1occc1N[CH]CO[CH]CNc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.12
- 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 · 3711170