Molecule card · MolClass #45077
4252321
4252321: 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
- 4252321Mitochondrial Fusion · compound_name
- MolClass ID
- 45077
- InChIKey
- YRSSTLGWFXJUEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1CCCCC1)Nc3c4CS(=O)(=O)Cc4(nn3(c2ccc(F)cc2))
- Standard InChI
- InChI=1S/C19H22FN3O3S/c20-14-6-8-15(9-7-14)23-19(16-11-27(25,26)12-17(16)22-23)21-18(24)10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,21,24)
- Stored Murcko scaffold
- n1c2c(c(N[CH]CC3CCCCC3)n1-c4ccccc4)CSC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 4252321