Molecule card · MolClass #28319
49640605
49640605: 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
- 49640605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28319
- InChIKey
- HOGHLTDQKNWEKP-FDDCHVKYSA-N
- Canonical SMILES
- CC(=O)n4cc(C2CC(OCc1ccc(CO)cc1)OC(=C2)C(N)=O)c3ccccc34
- Standard InChI
- InChI=1S/C24H24N2O5/c1-15(28)26-12-20(19-4-2-3-5-21(19)26)18-10-22(24(25)29)31-23(11-18)30-14-17-8-6-16(13-27)7-9-17/h2-10,12,18,23,27H,11,13-14H2,1H3,(H2,25,29)/t18-,23+/m0/s1
- Stored Murcko scaffold
- [N]1C=C(c2ccccc12)C3C=COC(OCc4ccccc4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.867
- 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 · 49640605