Molecule card · MolClass #46100
17387654
17387654: 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
- 17387654Mitochondrial Fusion · compound_name
- MolClass ID
- 46100
- InChIKey
- ZNZUEZPEENSBTP-YFHOEESVSA-N
- Canonical SMILES
- O=C3N=C1N(CCS1)C3(=Cc2ccccc2Cl)
- Standard InChI
- InChI=1S/C12H9ClN2OS/c13-9-4-2-1-3-8(9)7-10-11(16)14-12-15(10)5-6-17-12/h1-4,7H,5-6H2/b10-7-
- Stored Murcko scaffold
- N=1[CH]C(=Cc2ccccc2)N3C1SCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.691
- 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 · 17387654