Molecule card · MolClass #49929
22411534
22411534: 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
- 22411534Mitochondrial Fusion · compound_name
- MolClass ID
- 49929
- InChIKey
- PAQNCIRKVOBURI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc1ccc(cc1)NC(Nc2ccc(c(c2)S(=O)(=O)N(C)C)Cl)=S
- Standard InChI
- InChI=1S/C19H24ClN3O2S2/c1-4-5-6-14-7-9-15(10-8-14)21-19(26)22-16-11-12-17(20)18(13-16)27(24,25)23(2)3/h7-13H,4-6H2,1-3H3,(H2,21,22,26)
- Stored Murcko scaffold
- c1ccc(cc1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 101.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.999 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.006
- 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 · 22411534