Molecule card · MolClass #49521
24796342
24796342: 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
- 24796342Mitochondrial Fusion · compound_name
- MolClass ID
- 49521
- InChIKey
- YHXYPMKUNJEBTR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NCCC1=CCCCC1)=S)c2ccccc2Br
- Standard InChI
- InChI=1S/C16H19BrN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,18,19,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]NCCC2=CCCCC2
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.
- 24798209#49506
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.406
- 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 · 24796342