Molecule card · MolClass #49306
24836545
24836545: 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
- 24836545Mitochondrial Fusion · compound_name
- MolClass ID
- 49306
- InChIKey
- PIXBBIBGKNAJBS-AUEPDCJTSA-N
- Canonical SMILES
- CC(=NNC(NC1CCCCC1)=S)c2ccc(cc2(OC(F)F))OC(F)F
- Standard InChI
- InChI=1S/C17H21F4N3O2S/c1-10(23-24-17(27)22-11-5-3-2-4-6-11)13-8-7-12(25-15(18)19)9-14(13)26-16(20)21/h7-9,11,15-16H,2-6H2,1H3,(H2,22,24,27)/b23-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
- 24828622#49125
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.065
- 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 · 24836545