Molecule card · MolClass #46963
4250148
4250148: 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
- 4250148Mitochondrial Fusion · compound_name
- MolClass ID
- 46963
- InChIKey
- HCDWVCUANCUKLS-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N2CCc1cc(cc(c12)S(=O)(=O)NCC3CCCN3(CC))Br
- Standard InChI
- InChI=1S/C18H26BrN3O3S/c1-3-17(23)22-9-7-13-10-14(19)11-16(18(13)22)26(24,25)20-12-15-6-5-8-21(15)4-2/h10-11,15,20H,3-9,12H2,1-2H3
- Stored Murcko scaffold
- [N]1c2c(SNCC3NCCC3)cccc2CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 4250148