Molecule card · MolClass #35066
17506695
17506695: 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
- 17506695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35066
- InChIKey
- NWFKIIGQRXPPFT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2c(c1ccccc1s2)Cl)N3CCN(CC3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C19H16ClFN2OS/c20-17-13-5-1-4-8-16(13)25-18(17)19(24)23-11-9-22(10-12-23)15-7-3-2-6-14(15)21/h1-8H,9-12H2
- Stored Murcko scaffold
- s1c(cc2ccccc12)[CH]N3CCN(c4ccccc4)CC3
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.
- 17434141#50732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.638
- 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 · 17506695