Molecule card · MolClass #31052
26731566
26731566: 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
- 26731566Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31052
- InChIKey
- VJGXUBWYGMFVNF-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(nc2ccc(C#CCOC(=O)Nc1ccccc1)cc23)C(F)(F)F
- Standard InChI
- InChI=1S/C21H15F3N2O3/c1-28-18-13-19(21(22,23)24)26-17-10-9-14(12-16(17)18)6-5-11-29-20(27)25-15-7-3-2-4-8-15/h2-4,7-10,12-13H,11H2,1H3,(H,25,27)
- Stored Murcko scaffold
- C(#CCO[CH]Nc1ccccc1)c2ccc3ncccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.849
- 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 · 26731566