Molecule card · MolClass #28350
26665739
26665739: 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
- 26665739Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28350
- InChIKey
- ZIWZQSQMWSQTMF-BKUYFWCQSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=[N+]([O-])C3N(c2ccccc2)C(=S)SC3(C)(C)
- Standard InChI
- InChI=1S/C20H22N2O3S2/c1-20(2)18(22(19(26)27-20)15-8-6-5-7-9-15)21(23)13-14-10-11-16(24-3)17(12-14)25-4/h5-13,18H,1-4H3/b21-13-
- Stored Murcko scaffold
- S1[CH]N(c2ccccc2)C([NH+]=Cc3ccccc3)C1
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
- 1
- 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
- 105.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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 · 26665739