Molecule card · MolClass #37966
17403301
17403301: 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
- 17403301Mitochondrial Fusion · compound_name
- MolClass ID
- 37966
- InChIKey
- ZKBAHAPXKTWFOF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)sc3N=CN(N)C(=N)c23)
- Standard InChI
- InChI=1S/C11H14N4OS/c1-11(2)3-6-7(4-16-11)17-10-8(6)9(12)15(13)5-14-10/h5,12H,3-4,13H2,1-2H3
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCOC3
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.
- 17416050#40760
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.026
- 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 · 17403301