Molecule card · MolClass #48831
24781239
24781239: 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
- 24781239Mitochondrial Fusion · compound_name
- MolClass ID
- 48831
- InChIKey
- ROXHWHGLHMNLMA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(c3nc(CN(CC1CCC1)CC2CCCO2)c(C)o3)s4
- Standard InChI
- InChI=1S/C20H28N2O2S/c1-14-8-9-19(25-14)20-21-18(15(2)24-20)13-22(11-16-5-3-6-16)12-17-7-4-10-23-17/h8-9,16-17H,3-7,10-13H2,1-2H3
- Stored Murcko scaffold
- n1c(occ1CN(CC2OCCC2)CC3CCC3)-c4sccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.689
- 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 · 24781239