Molecule card · MolClass #35816
856863
856863: 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
- 856863Mitochondrial Fusion · compound_name
- MolClass ID
- 35816
- InChIKey
- IVMPIBQSDDBCFQ-NVNXTCNLSA-N
- Canonical SMILES
- CN2C(=S)SC([N+]([O-])=Cc1cccnc1)C2(C)(C)
- Standard InChI
- InChI=1S/C12H15N3OS2/c1-12(2)10(18-11(17)14(12)3)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-
- Stored Murcko scaffold
- n1cccc(c1)C=[NH+]C2S[CH][N]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.465
- 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 · 856863