Molecule card · MolClass #47501
4259044
4259044: 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
- 4259044Mitochondrial Fusion · compound_name
- MolClass ID
- 47501
- InChIKey
- QSGJWXJYQPHOAM-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(CC(NCc1ccccc1)C(C2)Nc3ccccc3)
- Standard InChI
- InChI=1S/C17H20N2O2S/c20-22(21)12-16(18-11-14-7-3-1-4-8-14)17(13-22)19-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2
- Stored Murcko scaffold
- S1CC(Nc2ccccc2)C(NCc3ccccc3)C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.606
- 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 · 4259044