Molecule card · MolClass #27160
4256875
4256875: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4256875Antifungal Pump Inhibitors · compound_name4256875Mitochondrial Fusion · compound_name
- MolClass ID
- 27160
- InChIKey
- MAHWLQBXKZMHHS-RAXLEYEMSA-N
- Canonical SMILES
- CCCCN=C1C=C(C)OC(O)=C1(C(C)=O)
- Standard InChI
- InChI=1S/C12H17NO3/c1-4-5-6-13-10-7-8(2)16-12(15)11(10)9(3)14/h7,15H,4-6H2,1-3H3/b13-10-
- Stored Murcko scaffold
- O1C=C[CH]C=C1
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.
- 2-PROPYL-3-HYDROXYETHYLENEPYRAN-4-ONE#2107
- 103616-17-7#2951
- 118-71-8#6976
- 501-30-4#7454
- 2060910#17651
- 22414579#25902
- 22400733#26164
- 14719355#37493
- CC1OC=CC(=O)C=1C=CO#156439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.427
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 4256875
Mitochondrial Fusion
Dataset #19 · 4256875