Molecule card · MolClass #39200
17511584
17511584: 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
- 17511584Mitochondrial Fusion · compound_name
- MolClass ID
- 39200
- InChIKey
- MYVJOINBZKGSRB-MZXMXVKLSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)n2cnnc2SCC=Cc3ccccc3
- Standard InChI
- InChI=1S/C20H17N3OS/c24-19(14-13-18-10-5-2-6-11-18)23-16-21-22-20(23)25-15-7-12-17-8-3-1-4-9-17/h1-14,16H,15H2/b12-7+,14-13+
- Stored Murcko scaffold
- n1nc(SCC=Cc2ccccc2)n(c1)[CH]C=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.208
- 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 · 17511584