Molecule card · MolClass #27470
24821520
24821520: 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
- 24821520Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27470
- InChIKey
- QUGMFEZLVDFSEJ-UPJWGTAASA-N
- Canonical SMILES
- O=C1C3ON4CCCCC4(C3(C(=O)N1c2cccc(c2)C(F)(F)F))
- Standard InChI
- InChI=1S/C16H15F3N2O3/c17-16(18,19)9-4-3-5-10(8-9)21-14(22)12-11-6-1-2-7-20(11)24-13(12)15(21)23/h3-5,8,11-13H,1-2,6-7H2/t11-,12-,13+/m1/s1
- Stored Murcko scaffold
- O1N2CCCCC2C3[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.
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
- 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
- 340.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.729
- 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 · 24821520