Molecule card · MolClass #28077
4249496
4249496: 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
- 4249496Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28077
- InChIKey
- CRUUIYIDIZATLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C5CSC(c1ccccc1)N5(CC34(CC2CC(CC(O)(C2)C3)C4))
- Standard InChI
- InChI=1S/C20H25NO2S/c22-17-11-24-18(16-4-2-1-3-5-16)21(17)13-19-7-14-6-15(8-19)10-20(23,9-14)12-19/h1-5,14-15,18,23H,6-13H2
- Stored Murcko scaffold
- S1C[CH]N(CC23CC4CC(CC(C4)C2)C3)C1c5ccccc5
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.
- 14724569#51868
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
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.259
- 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 · 4249496