Molecule card · MolClass #30310
49720050
49720050: 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
- 49720050Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30310
- InChIKey
- YXVPULPNQPNSHI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC3=Nc1cnccc1N(CC(=O)Nc2c(F)c(F)cc(F)c2(F))C3(=O)
- Standard InChI
- InChI=1S/C17H12F4N4O3/c1-2-28-16-17(27)25(11-3-4-22-6-10(11)23-16)7-12(26)24-15-13(20)8(18)5-9(19)14(15)21/h3-6H,2,7H2,1H3,(H,24,26)
- Stored Murcko scaffold
- n1ccc2c(N=C[CH]N2C[CH]Nc3ccccc3)c1
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
- 7
- 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
- 83.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.32
- 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 · 49720050