Molecule card · MolClass #29375
81066546
81066546: 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
- 81066546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29375
- InChIKey
- YLGKARHVSZXTQV-UHFFFAOYSA-N
- Canonical SMILES
- CCC(ONc1ccccc1C(F)(F)F)(C(=O)NN(C)C)c2ccccc2
- Standard InChI
- InChI=1S/C19H22F3N3O2/c1-4-18(17(26)23-25(2)3,14-10-6-5-7-11-14)27-24-16-13-9-8-12-15(16)19(20,21)22/h5-13,24H,4H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- O(Nc1ccccc1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.685
- 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 · 81066546