Molecule card · MolClass #35357
14719340
14719340: 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
- 14719340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35357
- InChIKey
- FGWFOXWRPRARCN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N2C(=O)CC(C2(=O))N(C)Cc3ccccc3
- Standard InChI
- InChI=1S/C20H22N2O3/c1-3-25-17-11-9-16(10-12-17)22-19(23)13-18(20(22)24)21(2)14-15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]2)NCc3ccccc3
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
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.584
- 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 · 14719340