Molecule card · MolClass #50240
22401974
22401974: 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
- 22401974Mitochondrial Fusion · compound_name
- MolClass ID
- 50240
- InChIKey
- PVQKVWHUKMQJIS-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCC(NC(NC(=O)c1ccccc1Br)=S)C2(C)
- Standard InChI
- InChI=1S/C16H21BrN2OS/c1-10-6-5-9-14(11(10)2)18-16(21)19-15(20)12-7-3-4-8-13(12)17/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H2,18,19,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]NC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.31
- 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 · 22401974