Molecule card · MolClass #30381
47202352
47202352: 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
- 47202352Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30381
- InChIKey
- WCIOXRVBDMJIRY-UHFFFAOYSA-N
- Canonical SMILES
- CC3CN(CCCCOc1ccc(c2ccccc12)Cl)CC(C)O3
- Standard InChI
- InChI=1S/C20H26ClNO2/c1-15-13-22(14-16(2)24-15)11-5-6-12-23-20-10-9-19(21)17-7-3-4-8-18(17)20/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3
- Stored Murcko scaffold
- O(c1cccc2ccccc12)CCCCN3CCOCC3
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
- 2
- 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
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.914
- 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 · 47202352