Molecule card · MolClass #40623
859283
859283: 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
- 859283Mitochondrial Fusion · compound_name
- MolClass ID
- 40623
- InChIKey
- XUHCTAOGGFFJEK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ncccn1)Nn2cnnc2
- Standard InChI
- InChI=1S/C8H8N6OS/c15-7(13-14-5-11-12-6-14)4-16-8-9-2-1-3-10-8/h1-3,5-6H,4H2,(H,13,15)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CSc2ncccn2
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.
- 3714379#38819
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 110.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.045
- 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 · 859283