Molecule card · MolClass #47443
17516776
17516776: 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
- 17516776Mitochondrial Fusion · compound_name
- MolClass ID
- 47443
- InChIKey
- PBPRTRGITUJLKP-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NS(=O)(=O)c2ccc(NC1CCCC1)c(c2)[N+](=O)[O-])C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C22H25N5O5S/c1-15-21(22(28)26(25(15)2)17-10-4-3-5-11-17)24-33(31,32)18-12-13-19(20(14-18)27(29)30)23-16-8-6-7-9-16/h3-5,10-14,16,23-24H,6-9H2,1-2H3
- Stored Murcko scaffold
- S(NC1=CNN([CH]1)c2ccccc2)c3ccc(cc3)NC4CCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.423
- 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 · 17516776