Molecule card · MolClass #52173
4245785
4245785: 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
- 4245785Mitochondrial Fusion · compound_name
- MolClass ID
- 52173
- InChIKey
- GKTFHQSTJRFGKD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nc3c4ccccc4(nc(n3(n2))S)
- Standard InChI
- InChI=1S/C15H10N4S/c20-15-16-12-9-5-4-8-11(12)14-17-13(18-19(14)15)10-6-2-1-3-7-10/h1-9H,(H,16,20)
- Stored Murcko scaffold
- n1cn2nc(nc2c3ccccc13)-c4ccccc4
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.
- 3029067#14999
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
- 81.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.768
- 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 · 4245785