Molecule card · MolClass #43810
14720493
14720493: 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
- 14720493Mitochondrial Fusion · compound_name
- MolClass ID
- 43810
- InChIKey
- NOEGSCORQNNDKH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)Cc1cc(ccc1(OC(=O)C(C)C))NC2=NS(=O)(=O)c3ccccc23
- Standard InChI
- InChI=1S/C22H27N3O4S/c1-5-25(6-2)14-16-13-17(11-12-19(16)29-22(26)15(3)4)23-21-18-9-7-8-10-20(18)30(27,28)24-21/h7-13,15H,5-6,14H2,1-4H3,(H,23,24)
- Stored Murcko scaffold
- n1sc2ccccc2c1Nc3ccccc3
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.
- 4261736#33767
- Cc1cc(NC2=NS(=O)(=O)c3ccccc23)ccc1Br#151496
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.582
- 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 · 14720493