Molecule card · MolClass #28020
14731923
14731923: 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
- 14731923Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28020
- InChIKey
- ZUKDHQBTBFLSDK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3C=NC1C=CC(C)=CC1C=3(OCc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C20H20ClNO3/c1-3-24-20(23)17-11-22-18-9-4-13(2)10-16(18)19(17)25-12-14-5-7-15(21)8-6-14/h4-11,16,18H,3,12H2,1-2H3
- Stored Murcko scaffold
- N1=CC=C(OCc2ccccc2)C3C=CC=CC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 14731923