Molecule card · MolClass #49251
24816056
24816056: 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
- 24816056Mitochondrial Fusion · compound_name
- MolClass ID
- 49251
- InChIKey
- RIKRPBVIRUJBCW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)OCC2c3cc(OC)c(cc3(CCN2C(NC)=S))OC
- Standard InChI
- InChI=1S/C22H28N2O3S/c1-5-15-6-8-17(9-7-15)27-14-19-18-13-21(26-4)20(25-3)12-16(18)10-11-24(19)22(28)23-2/h6-9,12-13,19H,5,10-11,14H2,1-4H3,(H,23,28)
- Stored Murcko scaffold
- [N]1CCc2ccccc2C1COc3ccccc3
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.
- 17515397#34960
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.657
- 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 · 24816056