Molecule card · MolClass #35144
17431693
17431693: 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
- 17431693Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35144
- InChIKey
- AIEPGNMHSHJHNF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1)N(CN2C(=O)c3ccccc3(C2(=O)))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C23H17FN2O4/c24-16-10-12-17(13-11-16)25(21(27)14-30-18-6-2-1-3-7-18)15-26-22(28)19-8-4-5-9-20(19)23(26)29/h1-13H,14-15H2
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]N(c2ccccc2)Cn3cc4ccccc4c3
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
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.039
- 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 · 17431693