Molecule card · MolClass #50970
17410950
17410950: 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
- 17410950Mitochondrial Fusion · compound_name
- MolClass ID
- 50970
- InChIKey
- HCICSJPZYYRNMG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)OCCN2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C20H21ClF3N3O2/c1-14-2-4-15(5-3-14)19(28)29-11-10-26-6-8-27(9-7-26)18-17(21)12-16(13-25-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(CCO[CH]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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.202
- 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 · 17410950