Molecule card · MolClass #49644
24790534
24790534: 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
- 24790534Mitochondrial Fusion · compound_name
- MolClass ID
- 49644
- InChIKey
- DIAYXYPFDNSHBY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(C(C)c1ccccn1)C(Nc2cccc(c2)C(F)(F)F)=S
- Standard InChI
- InChI=1S/C18H20F3N3S/c1-12(2)24(13(3)16-9-4-5-10-22-16)17(25)23-15-8-6-7-14(11-15)18(19,20)21/h4-13H,1-3H3,(H,23,25)
- Stored Murcko scaffold
- n1ccccc1C[N][CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.135
- 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 · 24790534