Molecule card · MolClass #30483
17414798
17414798: 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
- 17414798Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30483
- InChIKey
- HDXDKJAOYLZXJX-UHFFFAOYSA-N
- Canonical SMILES
- CN3OC1C(=O)N(C(=O)C1C3(c2ccc(F)cc2))c4ccccc4
- Standard InChI
- InChI=1S/C18H15FN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3
- Stored Murcko scaffold
- O1NC(c2ccccc2)C3[CH]N([CH]C13)c4ccccc4
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.
- 17409552#40974
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.877
- 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 · 17414798