Molecule card · MolClass #39732
848689
848689: 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
- 848689Mitochondrial Fusion · compound_name
- MolClass ID
- 39732
- InChIKey
- QFTGAYBGAVNUCU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)n2cnnc2S
- Standard InChI
- InChI=1S/C7H6N4S/c12-7-10-9-5-11(7)6-3-1-2-4-8-6/h1-5H,(H,10,12)
- Stored Murcko scaffold
- n1ncn(c1)-c2ncccc2
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
- 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
- 82.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 848689