Molecule card · MolClass #48007
4252126
4252126: 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
- 4252126Mitochondrial Fusion · compound_name
- MolClass ID
- 48007
- InChIKey
- HIHBOMMUJUMDEB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)C3=CN=C2N(C=CS2)C3(=O)
- Standard InChI
- InChI=1S/C13H10N4O2S/c18-11(15-7-9-3-1-2-4-14-9)10-8-16-13-17(12(10)19)5-6-20-13/h1-6,8H,7H2,(H,15,18)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2=CN=C3SC=CN3[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.
- 7970695#27975
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.194
- 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 · 4252126