Molecule card · MolClass #45871
859252
859252: 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
- 859252Mitochondrial Fusion · compound_name
- MolClass ID
- 45871
- InChIKey
- RKECUZWRSQVLMR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nc1ccccc1s2)Nn3cnnc3
- Standard InChI
- InChI=1S/C11H9N5OS2/c17-10(15-16-6-12-13-7-16)5-18-11-14-8-3-1-2-4-9(8)19-11/h1-4,6-7H,5H2,(H,15,17)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CSc2nc3ccccc3s2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.791
- 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 · 859252