Molecule card · MolClass #38389
4254877
4254877: 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
- 4254877Mitochondrial Fusion · compound_name
- MolClass ID
- 38389
- InChIKey
- IFRYKBXNKQBFIE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c5nn4c(Cn3nnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C16H11N7S/c1-2-6-11(7-3-1)15-20-23-14(18-19-16(23)24-15)10-22-13-9-5-4-8-12(13)17-21-22/h1-9H,10H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ccccc3)Cn4nnc5ccccc54
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.817
- 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 · 4254877