Molecule card · MolClass #52257
3715148
3715148: 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
- 3715148Mitochondrial Fusion · compound_name
- MolClass ID
- 52257
- InChIKey
- RMZOHOSSJSLVNL-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(Cc1ccccc1)nnc2SCC(=O)c3ccc(Br)s3
- Standard InChI
- InChI=1S/C16H14BrN3OS2/c1-20-15(9-11-5-3-2-4-6-11)18-19-16(20)22-10-12(21)13-7-8-14(17)23-13/h2-8H,9-10H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]c2sccc2)Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.451
- 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 · 3715148