Molecule card · MolClass #52105
4255949
4255949: 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
- 4255949Mitochondrial Fusion · compound_name
- MolClass ID
- 52105
- InChIKey
- IADFAFOPOQUPQF-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(CNC(=O)c1ccco1)nnc2SCC(=O)Nc3cc(ccc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C19H17ClF3N5O3S/c1-2-28-15(9-24-17(30)14-4-3-7-31-14)26-27-18(28)32-10-16(29)25-13-8-11(19(21,22)23)5-6-12(13)20/h3-8H,2,9-10H2,1H3,(H,24,30)(H,25,29)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)CN[CH]c3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.373
- 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 · 4255949