Molecule card · MolClass #31161
47198714
47198714: 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
- 47198714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31161
- InChIKey
- REDPJAXKFXLOOS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC(=O)COc1nc2cc3CCCCc3(nc2(o1))
- Standard InChI
- InChI=1S/C16H18N2O5/c1-2-21-14(20)8-11(19)9-22-16-18-13-7-10-5-3-4-6-12(10)17-15(13)23-16/h7H,2-6,8-9H2,1H3
- Stored Murcko scaffold
- n1coc2nc3c(cc12)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.18
- 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 · 47198714