Molecule card · MolClass #50666
17506416
17506416: 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
- 17506416Mitochondrial Fusion · compound_name
- MolClass ID
- 50666
- InChIKey
- XMHLYSNHXYZSLU-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)CNC(Nc2cccc(c2)C(F)(F)F)=S
- Standard InChI
- InChI=1S/C15H12F4N2S/c16-12-6-4-10(5-7-12)9-20-14(22)21-13-3-1-2-11(8-13)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.487
- 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 · 17506416