Molecule card · MolClass #28621
26661837
26661837: 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
- 26661837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28621
- InChIKey
- KLLSZIMKPHEVNM-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(CC)(C(=O)C(C)(C)C(=O)OC3(c1cn(C(C)=O)c2ccccc12))
- Standard InChI
- InChI=1S/C21H25NO4/c1-6-21(7-2)17(26-19(25)20(4,5)18(21)24)15-12-22(13(3)23)16-11-9-8-10-14(15)16/h8-12,17H,6-7H2,1-5H3
- Stored Murcko scaffold
- [N]1C=C(c2ccccc12)C3O[CH]C[CH]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.
- 24793498#47094
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.175
- 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 · 26661837