Molecule card · MolClass #43989
4243648
4243648: 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
- 4243648Mitochondrial Fusion · compound_name
- MolClass ID
- 43989
- InChIKey
- XEGYXMYYRHTJGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n3nc1CS(=O)Cc1c3(NC(=O)c2ccc(o2)Br)
- Standard InChI
- InChI=1S/C14H16BrN3O3S/c1-14(2,3)18-12(8-6-22(20)7-9(8)17-18)16-13(19)10-4-5-11(15)21-10/h4-5H,6-7H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- n1[nH]c(N[CH]c2occc2)c3c1CSC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.906
- 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 · 4243648