Molecule card · MolClass #41366
17386887
17386887: 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
- 17386887Mitochondrial Fusion · compound_name
- MolClass ID
- 41366
- InChIKey
- KJLSMMXBTBWAAA-IUXPMGMMSA-N
- Canonical SMILES
- CCn3cc(C=NNC(=O)c1csc2ccccc12)c(C)n3
- Standard InChI
- InChI=1S/C16H16N4OS/c1-3-20-9-12(11(2)19-20)8-17-18-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,18,21)/b17-8-
- Stored Murcko scaffold
- n1cc(C=NN[CH]c2csc3ccccc32)c[nH]1
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.
- 17387601#45641
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.784
- 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 · 17386887