Molecule card · MolClass #28253
846669
846669: 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
- 846669Antifungal Pump Inhibitors · compound_name846669Mitochondrial Fusion · compound_name
- MolClass ID
- 28253
- InChIKey
- NGHNFRFGKLOIMG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC1CCC(C1)=C(Cl)Cl
- Standard InChI
- InChI=1S/C8H10Cl2O2/c9-8(10)6-2-1-5(3-6)4-7(11)12/h5H,1-4H2,(H,11,12)
- Stored Murcko scaffold
- [CH]1CCCC1
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.
- Alprostadil#1945
- 55028-70-1#5365
- 2520-60-7#6533
- 29916-56-1#7512
- 55028-70-1#8245
- 1919398#13331
- ZINC01591045#23917
- 103184407#25416
- 103176817#25427
- CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
- CCCCCC1C(=O)CCC1CC(=O)O#155957
- CCCCCC1C(=O)CCC1CC(=O)OC#156004
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.07 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 846669
Mitochondrial Fusion
Dataset #19 · 846669