Molecule card · MolClass #51097
17408314
17408314: 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
- 17408314Mitochondrial Fusion · compound_name
- MolClass ID
- 51097
- InChIKey
- MIJYBGHVGUBSFL-UHFFFAOYSA-N
- Canonical SMILES
- CCc1c(C)sc2nc(nc(c12)SCC(=O)N3CCc4ccccc4(C3))C(C)C
- Standard InChI
- InChI=1S/C23H27N3OS2/c1-5-18-15(4)29-23-20(18)22(24-21(25-23)14(2)3)28-13-19(27)26-11-10-16-8-6-7-9-17(16)12-26/h6-9,14H,5,10-13H2,1-4H3
- Stored Murcko scaffold
- n1cnc(SC[CH]N2Cc3ccccc3CC2)c4ccsc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.613 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 17408314