Molecule card · MolClass #52486
848652
848652: 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
- 848652Mitochondrial Fusion · compound_name
- MolClass ID
- 52486
- InChIKey
- IUCOHUQEFHXECI-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc3nc(NC(=O)c1c(C)ncs1)sc3(C2)
- Standard InChI
- InChI=1S/C13H15N3OS2/c1-7-3-4-9-10(5-7)19-13(15-9)16-12(17)11-8(2)14-6-18-11/h6-7H,3-5H2,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- n1csc(c1)[CH]Nc2nc3c(s2)CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.372
- 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 · 848652