Molecule card · MolClass #49908
22411782
22411782: 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
- 22411782Mitochondrial Fusion · compound_name
- MolClass ID
- 49908
- InChIKey
- IJAZIJXQCWJPQD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC3=NC1(CCCCCC1)N=C3(c2ccccc2))Nc4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C25H27N3O3S/c29-22(26-19-10-11-20-21(16-19)31-15-14-30-20)17-32-24-23(18-8-4-3-5-9-18)27-25(28-24)12-6-1-2-7-13-25/h3-5,8-11,16H,1-2,6-7,12-15,17H2,(H,26,29)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccc3OCCOc3c2)C(=NC14CCCCCC4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.513
- 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 · 22411782