Molecule card · MolClass #48812
22408870
22408870: 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
- 22408870Mitochondrial Fusion · compound_name
- MolClass ID
- 48812
- InChIKey
- ZOEMBVXNENQPSY-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C(=O)OCC3=CC(=O)N4c2ccccc2SC4(=N3)
- Standard InChI
- InChI=1S/C18H12N2O4S/c21-13-7-5-11(6-8-13)17(23)24-10-12-9-16(22)20-14-3-1-2-4-15(14)25-18(20)19-12/h1-9,21H,10H2
- Stored Murcko scaffold
- N1=C2Sc3ccccc3N2[CH]C=C1CO[CH]c4ccccc4
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.
- 24782250#31118
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
- 104.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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 · 22408870