Molecule card · MolClass #43147
17513596
17513596: 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
- 17513596Mitochondrial Fusion · compound_name
- MolClass ID
- 43147
- InChIKey
- AWPURSNZKSCATR-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CC(c1ccc(F)cc1)Sc5nc(c2ccccc2)c(c3ccccc3)n45
- Standard InChI
- InChI=1S/C24H17FN2OS/c25-19-13-11-16(12-14-19)20-15-21(28)27-23(18-9-5-2-6-10-18)22(26-24(27)29-20)17-7-3-1-4-8-17/h1-14,20H,15H2
- Stored Murcko scaffold
- n1c2SC(c3ccccc3)C[CH]n2c(-c4ccccc4)c1-c5ccccc5
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.
- 17504102#33992
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.759
- 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 · 17513596