Molecule card · MolClass #52254
3713937
3713937: 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
- 3713937Mitochondrial Fusion · compound_name
- MolClass ID
- 52254
- InChIKey
- DILRWRGHNOFPNG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCS(=O)(=O)C1)c2ccc(o2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H14BrNO4S/c16-11-3-1-10(2-4-11)13-5-6-14(21-13)15(18)17-12-7-8-22(19,20)9-12/h1-6,12H,7-9H2,(H,17,18)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]NC3CSCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.813
- 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 · 3713937