Molecule card · MolClass #30219
49640548
49640548: 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
- 49640548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30219
- InChIKey
- SUGUOKSXQFUEMZ-QAPCUYQASA-N
- Canonical SMILES
- C=CCOC(=O)C1=CC(CC(OCCCCO)O1)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C19H23BrO5/c1-2-10-24-19(22)17-12-15(14-5-7-16(20)8-6-14)13-18(25-17)23-11-4-3-9-21/h2,5-8,12,15,18,21H,1,3-4,9-11,13H2/t15-,18+/m1/s1
- Stored Murcko scaffold
- O1C=CC(c2ccccc2)CC1
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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.958
- 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 · 49640548