Molecule card · MolClass #50545
17509449
17509449: 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
- 17509449Mitochondrial Fusion · compound_name
- MolClass ID
- 50545
- InChIKey
- KMMAUBUEUXGQJT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N2C(=O)c1c(ccs1)N=C2SCc3ccccc3
- Standard InChI
- InChI=1S/C17H18N2OS2/c1-3-12(2)19-16(20)15-14(9-10-21-15)18-17(19)22-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
- Stored Murcko scaffold
- n1cc2sccc2nc1SCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.49
- 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 · 17509449