Molecule card · MolClass #31668
17507690
17507690: 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
- 17507690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31668
- InChIKey
- NGWHSQAGOZMKNL-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSC=3NC(O)(C(C(=O)c1cccs1)C(c2ccccc2Cl)C=3(C#N))C(F)(F)F
- Standard InChI
- InChI=1S/C21H16ClF3N2O2S2/c1-2-9-31-19-13(11-26)16(12-6-3-4-7-14(12)22)17(18(28)15-8-5-10-30-15)20(29,27-19)21(23,24)25/h2-8,10,16-17,27,29H,1,9H2
- Stored Murcko scaffold
- s1cccc1[CH]C2CNC=CC2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.945 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.243
- 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 · 17507690