Molecule card · MolClass #33884
49675294
49675294: 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
- 49675294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33884
- InChIKey
- QIWKQHQOTPQNNX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1ccccn1c2C(C[N+](=O)[O-])c3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C17H14ClFN2O2/c1-11-9-12-5-2-3-8-20(12)17(11)13(10-21(22)23)16-14(18)6-4-7-15(16)19/h2-9,13H,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)Cc2ccc3ccccn32
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.037
- 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 · 49675294