Molecule card · MolClass #49254
24815108
24815108: 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
- 24815108Mitochondrial Fusion · compound_name
- MolClass ID
- 49254
- InChIKey
- AHYFIPCUISVDBK-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(O)c(N=NC(Nc1ccccc1(F))=S)c2cc(ccc23)S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C20H20FN5O4S2/c1-25-17-7-6-13(32(28,29)26-8-10-30-11-9-26)12-14(17)18(19(25)27)23-24-20(31)22-16-5-3-2-4-15(16)21/h2-7,12,27H,8-11H2,1H3,(H,22,31)
- Stored Murcko scaffold
- N(=Nc1c[nH]c2ccc(SN3CCOCC3)cc12)[CH]Nc4ccccc4
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.
- 17512531#50394
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 148.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 24815108