Molecule card · MolClass #35049
17508408
17508408: 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
- 17508408Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35049
- InChIKey
- LXMIEXRJBLQTGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCOc1ccccc1)Nc2ccccc2C(F)(F)F
- Standard InChI
- InChI=1S/C17H16F3NO2/c18-17(19,20)14-9-4-5-10-15(14)21-16(22)11-6-12-23-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,21,22)
- Stored Murcko scaffold
- O(c1ccccc1)CCC[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.116
- 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 · 17508408