Molecule card · MolClass #30721
850382
850382: 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
- 850382Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30721
- InChIKey
- UODHMDLNNAFMTR-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc3c(c1)c2nnc(nc2n3(C))SCC4CCCO4
- Standard InChI
- InChI=1S/C17H20N4O2S/c1-3-22-11-6-7-14-13(9-11)15-16(21(14)2)18-17(20-19-15)24-10-12-5-4-8-23-12/h6-7,9,12H,3-5,8,10H2,1-2H3
- Stored Murcko scaffold
- n1nc2c(nc1SCC3OCCC3)[nH]c4ccccc24
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.986
- 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 · 850382