Molecule card · MolClass #39215
14741329
14741329: 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
- 14741329Mitochondrial Fusion · compound_name
- MolClass ID
- 39215
- InChIKey
- HJSKRGFPHFNWMG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNc3nnnc4c2c1CC(C)(C)SCc1c(nc2sc34)N5CCOCC5
- Standard InChI
- InChI=1S/C21H28N6OS2/c1-12(2)10-22-18-17-16(24-26-25-18)15-13-9-21(3,4)29-11-14(13)19(23-20(15)30-17)27-5-7-28-8-6-27/h12H,5-11H2,1-4H3,(H,22,24,25)
- Stored Murcko scaffold
- n1ncc2sc3nc(c4c(c3c2n1)CCSC4)N5CCOCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.465
- 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 · 14741329