Molecule card · MolClass #47757
4263658
4263658: 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
- 4263658Mitochondrial Fusion · compound_name
- MolClass ID
- 47757
- InChIKey
- ULWXRHPFQDSCDG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2C(N)=C(C(=O)NCc1cccnc1)SC2=S
- Standard InChI
- InChI=1S/C13H14N4OS2/c1-2-6-17-11(14)10(20-13(17)19)12(18)16-8-9-4-3-5-15-7-9/h2-5,7H,1,6,8,14H2,(H,16,18)
- Stored Murcko scaffold
- n1csc(c1)[CH]NCc2cnccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.6
- 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 · 4263658