Molecule card · MolClass #45401
7971053
7971053: 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
- 7971053Mitochondrial Fusion · compound_name
- MolClass ID
- 45401
- InChIKey
- LRLHJXGEWZKWSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2OCCOc2(c1))C4=CN=C3N(CCS3)C4(=O)
- Standard InChI
- InChI=1S/C15H13N3O4S/c19-13(10-8-16-15-18(14(10)20)3-6-23-15)17-9-1-2-11-12(7-9)22-5-4-21-11/h1-2,7-8H,3-6H2,(H,17,19)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccc3OCCOc3c2)[CH]N4C1SCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.11
- 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 · 7971053