Molecule card · MolClass #40746
17516280
17516280: 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
- 17516280Mitochondrial Fusion · compound_name
- MolClass ID
- 40746
- InChIKey
- PODRGWTXCOTSCU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(Nc1cc(ccc1n2cncn2)S(=O)(=O)N3CCOCC3)=S
- Standard InChI
- InChI=1S/C16H20N6O3S2/c1-2-5-18-16(26)20-14-10-13(3-4-15(14)22-12-17-11-19-22)27(23,24)21-6-8-25-9-7-21/h2-4,10-12H,1,5-9H2,(H2,18,20,26)
- Stored Murcko scaffold
- n1cnn(c1)-c2ccc(SN3CCOCC3)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.278
- 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 · 17516280