Molecule card · MolClass #29353
17402998
17402998: 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
- 17402998Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29353
- InChIKey
- DWQMQFLGZFVXNS-WYMPLXKRSA-N
- Canonical SMILES
- Fc4cccc(CON=Cc2c(nc1ccc(cn12)Cl)c3ccccc3)c4
- Standard InChI
- InChI=1S/C21H15ClFN3O/c22-17-9-10-20-25-21(16-6-2-1-3-7-16)19(26(20)13-17)12-24-27-14-15-5-4-8-18(23)11-15/h1-13H,14H2/b24-12+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2c(nc3ccccn32)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.989
- 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 · 17402998