Molecule card · MolClass #28328
863328
863328: 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
- 863328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28328
- InChIKey
- JCPPVIZRGBOPFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(c1)c4CCCC3N=C(Cn2c34)C=5C(=O)OC(C)(C)OC=5(O)
- Standard InChI
- InChI=1S/C21H22N2O4/c1-11-7-8-16-13(9-11)12-5-4-6-14-18(12)23(16)10-15(22-14)17-19(24)26-21(2,3)27-20(17)25/h7-9,14,24H,4-6,10H2,1-3H3
- Stored Murcko scaffold
- N1=C(C=2[CH]OCOC2)Cn3c4ccccc4c5c3C1CCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.938
- 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 · 863328