Molecule card · MolClass #36908
4244179
4244179: 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
- 4244179Mitochondrial Fusion · compound_name
- MolClass ID
- 36908
- InChIKey
- OMJJALCVDFZRBR-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CCCC4=Nc1nc(nc(O)c1C(c2ccc(cc2)Br)C=34)S
- Standard InChI
- InChI=1S/C17H14BrN3O2S/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12,22H,1-3H2,(H2,20,21,23,24)
- Stored Murcko scaffold
- n1cnc2N=C3C(=CCCC3)C(c4ccccc4)c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 4244179