Molecule card · MolClass #27792
85272543
85272543: 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
- 85272543Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27792
- InChIKey
- GQHJEOPNYJIXRG-NEQVBVJOSA-N
- Canonical SMILES
- CCC2CC=CCc1ccccc1C(OC2(=O))C(=O)CC(O)CC(C)=O
- Standard InChI
- InChI=1S/C21H26O5/c1-3-15-8-4-5-9-16-10-6-7-11-18(16)20(26-21(15)25)19(24)13-17(23)12-14(2)22/h4-7,10-11,15,17,20,23H,3,8-9,12-13H2,1-2H3/b5-4-/t15-,17-,20-/m1/s1
- Stored Murcko scaffold
- O1[CH]CCC=CCc2ccccc2C1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.344
- 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 · 85272543