Molecule card · MolClass #27660
81066549
81066549: 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
- 81066549Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27660
- InChIKey
- OYOXEIQSBJFVIA-ANYFNZRUSA-N
- Canonical SMILES
- CCOC(=O)C=CC1CCc2cccc(c2(O1))Cl
- Standard InChI
- InChI=1S/C14H15ClO3/c1-2-17-13(16)9-8-11-7-6-10-4-3-5-12(15)14(10)18-11/h3-5,8-9,11H,2,6-7H2,1H3/b9-8+/t11-/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2CCC1
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.
- Tocopherol (R,S)#1612
- Trolox#1729
- .#2192
- 58-95-7#2591
- 59-02-9#6113
- 86247-86-1#7282
- 81486-22-8#8496
- 4345-03-3#8914
- HMDB02902#24081
- HMDB06327#24197
- 103770687#25126
- 103282296#25331
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.721 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.597
- 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 · 81066549