Molecule card · MolClass #51802
14727704
14727704: 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
- 14727704Mitochondrial Fusion · compound_name
- MolClass ID
- 51802
- InChIKey
- PSHNNPOXZYOMBJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc4c(C1)sc(NC(=O)c3c(C)onc3(c2ccccc2Cl))c4(C(N)=O)
- Standard InChI
- InChI=1S/C21H20ClN3O3S/c1-10-7-8-13-15(9-10)29-21(17(13)19(23)26)24-20(27)16-11(2)28-25-18(16)12-5-3-4-6-14(12)22/h3-6,10H,7-9H2,1-2H3,(H2,23,26)(H,24,27)
- Stored Murcko scaffold
- n1occ([CH]Nc2sc3c(c2)CCCC3)c1-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.
- 1518233#16861
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.922 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 14727704