Molecule card · MolClass #28805
4243533
4243533: 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
- 4243533Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28805
- InChIKey
- YHWALNZGWNGIGF-FLFQWRMESA-N
- Canonical SMILES
- CCOc1ccc(OCC)c(c1)N=C2Oc3c(C)ncc(CO)c3(C=C2(C(N)=O))
- Standard InChI
- InChI=1S/C21H23N3O5/c1-4-27-14-6-7-18(28-5-2)17(8-14)24-21-16(20(22)26)9-15-13(11-25)10-23-12(3)19(15)29-21/h6-10,25H,4-5,11H2,1-3H3,(H2,22,26)/b24-21-
- Stored Murcko scaffold
- n1ccc2C=CC(=Nc3ccccc3)Oc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.165
- 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 · 4243533