Molecule card · MolClass #32607
26671028
26671028: 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
- 26671028Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32607
- InChIKey
- ISHPWNGFVKNMRV-UHFFFAOYSA-N
- Canonical SMILES
- OCCS(=O)(=O)c1ccc2oc(O)nc2(c1)
- Standard InChI
- InChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-8-7(5-6)10-9(12)15-8/h1-2,5,11H,3-4H2,(H,10,12)
- Stored Murcko scaffold
- n1coc2ccccc12
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.
- Zoxazolamine#1753
- 2310-17-0#4371
- 59-49-4#4798
- 1912209#15844
- 1911089#16509
- 26669801#29091
- 24805679#32821
- 17410242#38727
- 17507447#46489
- 17431699#48440
- 14741368#48557
- 24802433#48755
- CCCN(CCC)CN1C(=S)Oc2ccccc12#150984
- Clc1ccc2ocnc2c1#154536
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.04
- 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 · 26671028