Molecule card · MolClass #49714
24784559
24784559: 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
- 24784559Mitochondrial Fusion · compound_name
- MolClass ID
- 49714
- InChIKey
- PYYRKZQWKUWYCM-MHWRWJLKSA-N
- Canonical SMILES
- CC3CC(=Cc1cccc(F)c1)C=4N=C(NC(c2cccc(F)c2)C=4(C3))S
- Standard InChI
- InChI=1S/C22H20F2N2S/c1-13-8-16(10-14-4-2-6-17(23)11-14)21-19(9-13)20(25-22(27)26-21)15-5-3-7-18(24)12-15/h2-7,10-13,20H,8-9H2,1H3,(H2,25,26,27)/b16-10+
- Stored Murcko scaffold
- N1=CNC(c2ccccc2)C3=C1C(=Cc4ccccc4)CCC3
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.
- 24798288#49482
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.125
- 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 · 24784559