Molecule card · MolClass #43873
14740791
14740791: 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
- 14740791Mitochondrial Fusion · compound_name
- MolClass ID
- 43873
- InChIKey
- VXAJEBFJLKEQIG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)n1c2ccccc2(nc1SC)
- Standard InChI
- InChI=1S/C13H17N3OS/c1-3-4-9-14-12(17)16-11-8-6-5-7-10(11)15-13(16)18-2/h5-8H,3-4,9H2,1-2H3,(H,14,17)
- Stored Murcko scaffold
- [N]1C=Nc2ccccc12
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.
- 17804-35-2#4254
- 24831756#32574
- 24785971#46415
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 14740791