Molecule card · MolClass #33950
4257606
4257606: 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
- 4257606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33950
- InChIKey
- LKISYEQMWLLLCO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN4C(=O)C(O)(C2CCc1ccccc1C2(=O))c3ccccc34
- Standard InChI
- InChI=1S/C22H21NO5/c1-2-28-19(24)13-23-18-10-6-5-9-16(18)22(27,21(23)26)17-12-11-14-7-3-4-8-15(14)20(17)25/h3-10,17,27H,2,11-13H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C(c2ccccc12)C3[CH]c4ccccc4CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.384
- 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 · 4257606