Molecule card · MolClass #48020
3714326
3714326: 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
- 3714326Mitochondrial Fusion · compound_name
- MolClass ID
- 48020
- InChIKey
- PAPBFAMQXMWKHK-MHWRWJLKSA-N
- Canonical SMILES
- C1CN(CCO1)C=Nc2nc(cs2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H14BrN3OS/c15-12-3-1-11(2-4-12)13-9-20-14(17-13)16-10-18-5-7-19-8-6-18/h1-4,9-10H,5-8H2/b16-10+
- Stored Murcko scaffold
- N(=CN1CCOCC1)c2nc(cs2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.314
- 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 · 3714326