Molecule card · MolClass #36050
17511751
17511751: 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
- 17511751Mitochondrial Fusion · compound_name
- MolClass ID
- 36050
- InChIKey
- SOEFWXCQAOGOAY-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc4c(c2CCCCc12)c3N=CN(N)C(=O)c3s4
- Standard InChI
- InChI=1S/C16H18N4OS/c1-2-5-11-9-6-3-4-7-10(9)12-13-14(22-15(12)19-11)16(21)20(17)8-18-13/h8H,2-7,17H2,1H3
- Stored Murcko scaffold
- n1cnc2c(sc3ncc4c(c32)CCCC4)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 17511751