Molecule card · MolClass #45889
857481
857481: 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
- 857481Mitochondrial Fusion · compound_name
- MolClass ID
- 45889
- InChIKey
- LBMHYUPARPBHQJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2C(N)=C(C(=O)NCC1CCCO1)SC2=S
- Standard InChI
- InChI=1S/C12H17N3O2S2/c1-2-5-15-10(13)9(19-12(15)18)11(16)14-7-8-4-3-6-17-8/h2,8H,1,3-7,13H2,(H,14,16)
- Stored Murcko scaffold
- n1csc(c1)[CH]NCC2OCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.495
- 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 · 857481