Molecule card · MolClass #33872
842571
842571: 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
- 842571Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33872
- InChIKey
- BISUQAKFSDKUJR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)Sc2nnc1c3ccccc3(CC(C)(C)n12)
- Standard InChI
- InChI=1S/C17H21N3O2S/c1-5-22-15(21)11(2)23-16-19-18-14-13-9-7-6-8-12(13)10-17(3,4)20(14)16/h6-9,11H,5,10H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.526
- 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 · 842571