Molecule card · MolClass #51006
17412874
17412874: 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
- 17412874Mitochondrial Fusion · compound_name
- MolClass ID
- 51006
- InChIKey
- VKWCYZQYOGYGDV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Br)S(=O)(=O)NCCSCc2cccc(C)c2
- Standard InChI
- InChI=1S/C17H20BrNO3S2/c1-13-4-3-5-14(10-13)12-23-9-8-19-24(20,21)15-6-7-17(22-2)16(18)11-15/h3-7,10-11,19H,8-9,12H2,1-2H3
- Stored Murcko scaffold
- S(NCCSCc1ccccc1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.502
- 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 · 17412874