Molecule card · MolClass #33856
17409345
17409345: 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
- 17409345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33856
- InChIKey
- VPDZXSVQZZYHLX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2=CC=C(N(Cc1c(cccc1Cl)Cl)C2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C14H9Cl2F3N2O2/c15-9-2-1-3-10(16)8(9)6-21-11(14(17,18)19)5-4-7(12(20)22)13(21)23/h1-5H,6H2,(H2,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.152
- 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 · 17409345