Molecule card · MolClass #34171
57265383
57265383: 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
- 57265383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34171
- InChIKey
- YKDJWBYQDRPHLO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ccccc1(F))Nc2ccc(cc2)N3CCOCC3
- Standard InChI
- InChI=1S/C18H19FN2O2S/c19-16-3-1-2-4-17(16)24-13-18(22)20-14-5-7-15(8-6-14)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)
- Stored Murcko scaffold
- O1CCN(c2ccc(cc2)N[CH]CSc3ccccc3)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 57265383