Molecule card · MolClass #27381
49670857
49670857: 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
- 49670857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27381
- InChIKey
- HUSHSSSDZQATDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1(F))n3ncc2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C14H9ClFN3O/c15-10-5-6-13-9(7-10)8-17-19(13)14(20)18-12-4-2-1-3-11(12)16/h1-8H,(H,18,20)
- Stored Murcko scaffold
- n1cc2ccccc2n1[CH]Nc3ccccc3
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.
- 49670705#27759
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 49670857