Molecule card · MolClass #35344
14722679
14722679: 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
- 14722679Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35344
- InChIKey
- DOBAFPCUPZRPOE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N(Cc1ccc(C)cc1)Cc2cc3cc4OCOc4(cc3(nc2(O)))
- Standard InChI
- InChI=1S/C22H22N2O4/c1-3-21(25)24(11-15-6-4-14(2)5-7-15)12-17-8-16-9-19-20(28-13-27-19)10-18(16)23-22(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1cc(cc2cc3OCOc3cc12)C[N]Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.876
- 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 · 14722679