Molecule card · MolClass #40522
22413256
22413256: 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
- 22413256Mitochondrial Fusion · compound_name
- MolClass ID
- 40522
- InChIKey
- AJPRTZZJTUHVMM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nccn2(CCCN1C(=O)CNC1=S)
- Standard InChI
- InChI=1S/C10H14N4OS/c1-8-11-3-6-13(8)4-2-5-14-9(15)7-12-10(14)16/h3,6H,2,4-5,7H2,1H3,(H,12,16)
- Stored Murcko scaffold
- n1ccn(c1)CCCN2[CH]NC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.416
- 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 · 22413256