Molecule card · MolClass #29164
24841532
24841532: 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
- 24841532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29164
- InChIKey
- FQRLAMMXLXGVDC-QAPCUYQASA-N
- Canonical SMILES
- OCCCCOC1CC(C=C(O1)C(=O)NC2CC2)C3CCCCC3
- Standard InChI
- InChI=1S/C19H31NO4/c21-10-4-5-11-23-18-13-15(14-6-2-1-3-7-14)12-17(24-18)19(22)20-16-8-9-16/h12,14-16,18,21H,1-11,13H2,(H,20,22)/t15-,18+/m1/s1
- Stored Murcko scaffold
- O1C([CH]NC2CC2)=CC(CC1)C3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.015
- 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 · 24841532