Molecule card · MolClass #52454
852388
852388: 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
- 852388Mitochondrial Fusion · compound_name
- MolClass ID
- 52454
- InChIKey
- WIYVPLMTDSOTHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)Cc3ccccc3)c4cnccn4
- Standard InChI
- InChI=1S/C22H23N5O3S/c28-22(21-16-23-10-11-24-21)25-19-6-8-20(9-7-19)31(29,30)27-14-12-26(13-15-27)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,25,28)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2ccc(SN3CCN(Cc4ccccc4)CC3)cc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.019
- 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 · 852388