Molecule card · MolClass #30820
49822522
49822522: 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
- 49822522Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30820
- InChIKey
- VWQQPNWZIOAWNF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C(=O)NCc2nnc3c(cc(cn23)Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C14H10ClF3N4O2/c1-7-2-3-10(24-7)13(23)19-5-11-20-21-12-9(14(16,17)18)4-8(15)6-22(11)12/h2-4,6H,5H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1nc(n2ccccc12)CN[CH]c3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.703 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.383
- 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 · 49822522