Molecule card · MolClass #38980
22413808
22413808: 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
- 22413808Mitochondrial Fusion · compound_name
- MolClass ID
- 38980
- InChIKey
- YSIWTAPSDPWDBZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc2ccc1ccccc1n23)N4CCOCC4
- Standard InChI
- InChI=1S/C16H16N4O2S/c21-15(19-7-9-22-10-8-19)11-23-16-18-17-14-6-5-12-3-1-2-4-13(12)20(14)16/h1-6H,7-11H2
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]N4CCOCC4
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.
- 24824738#39784
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.531
- 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 · 22413808