Molecule card · MolClass #50337
17515459
17515459: 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
- 17515459Mitochondrial Fusion · compound_name
- MolClass ID
- 50337
- InChIKey
- JXKPPOKCROOGLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc2nnc(n2(c1ccccc1))SCc3ccc(cc3)C(F)(F)F)C56(CC4CC(CC(C4)C5)C6)
- Standard InChI
- InChI=1S/C28H29F3N4OS/c29-28(30,31)22-8-6-18(7-9-22)17-37-26-34-33-24(35(26)23-4-2-1-3-5-23)16-32-25(36)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,32,36)
- Stored Murcko scaffold
- n1nc(n(c1SCc2ccccc2)-c3ccccc3)CN[CH]C45CC6CC(CC(C6)C4)C5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.618 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.407
- 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 · 17515459