Molecule card · MolClass #27288
85199763
85199763: 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
- 85199763Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27288
- InChIKey
- JKPWYLCZHRCBNP-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1c(F)cccc1Cl)C(=O)C2=CC=CN3CCS(=O)(=O)N=C23
- Standard InChI
- InChI=1S/C16H15ClFN3O3S/c1-20(10-12-13(17)5-2-6-14(12)18)16(22)11-4-3-7-21-8-9-25(23,24)19-15(11)21/h2-7H,8-10H2,1H3
- Stored Murcko scaffold
- N=1SCCN2C=CC=C([CH][N]Cc3ccccc3)C12
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
- 6
- 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
- 78.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.483
- 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 · 85199763