Molecule card · MolClass #39351
17505940
17505940: 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
- 17505940Mitochondrial Fusion · compound_name
- MolClass ID
- 39351
- InChIKey
- JCXQJFQGTXZSEG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2CN(CNC2=S)Cc3ccco3
- Standard InChI
- InChI=1S/C15H17N3OS/c1-12-5-2-3-7-14(12)18-11-17(10-16-15(18)20)9-13-6-4-8-19-13/h2-8H,9-11H2,1H3,(H,16,20)
- Stored Murcko scaffold
- o1cccc1CN2CN[CH]N(c3ccccc3)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.924
- 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 · 17505940