Molecule card · MolClass #47882
7974809
7974809: 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
- 7974809Mitochondrial Fusion · compound_name
- MolClass ID
- 47882
- InChIKey
- XRTWRHWHXUZDSS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(C(=O)Nc1nccs1)C(O2)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2O3S/c17-11-8-10(13(18)16-14-15-6-7-20-14)12(19-11)9-4-2-1-3-5-9/h1-7,10,12H,8H2,(H,15,16,18)
- Stored Murcko scaffold
- n1ccsc1N[CH]C2C[CH]OC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.012
- 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 · 7974809