Molecule card · MolClass #39344
17516431
17516431: 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
- 17516431Mitochondrial Fusion · compound_name
- MolClass ID
- 39344
- InChIKey
- KLSWQJCVHWEYCW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc3ncnc(c23)n5cnc4ccccc45
- Standard InChI
- InChI=1S/C20H14N4S/c1-13-6-8-14(9-7-13)15-10-25-20-18(15)19(21-11-22-20)24-12-23-16-4-2-3-5-17(16)24/h2-12H,1H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)-n4cnc5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.781
- 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 · 17516431