Molecule card · MolClass #49740
24786638
24786638: 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
- 24786638Mitochondrial Fusion · compound_name
- MolClass ID
- 49740
- InChIKey
- VYHJMXIIIUENJH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1S(=O)(=O)N2CCN(CC2)c3ccccc3)C(C)C
- Standard InChI
- InChI=1S/C20H26N2O3S/c1-16(2)17-9-10-19(25-3)20(15-17)26(23,24)22-13-11-21(12-14-22)18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(c3ccccc3)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.
- 2137806#10434
- 1262216#10533
- 1202293#10561
- 2206049#10729
- 3003-0752#24902
- 4255971#52113
- AZM975#92954
- Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1#153492
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1#153561
- COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F#154907
- COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C#154911
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.361
- 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 · 24786638