Molecule card · MolClass #51665
14732351
14732351: 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
- 14732351Mitochondrial Fusion · compound_name
- MolClass ID
- 51665
- InChIKey
- GPGOSCYGHUNOLB-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(CC(O)CN3c1ccccc1Sc2ccccc23)c(C)c4Br
- Standard InChI
- InChI=1S/C20H20BrN3OS/c1-13-20(21)14(2)24(22-13)12-15(25)11-23-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)23/h3-10,15,25H,11-12H2,1-2H3
- Stored Murcko scaffold
- n1cccn1CCCN2c3ccccc3Sc4ccccc42
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.
- 7977242#51954
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 66.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.975
- 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 · 14732351