Molecule card · MolClass #34226
57260260
57260260: 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
- 57260260Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34226
- InChIKey
- HOGRKCAEWZGVLB-UHFFFAOYSA-N
- Canonical SMILES
- CNS(=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCC2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C19H21N3O6S/c1-20-29(25,26)15-8-6-13(7-9-15)19(24)22-11-18(23)21-10-14-12-27-16-4-2-3-5-17(16)28-14/h2-9,14,20H,10-12H2,1H3,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- O1c2ccccc2OC(C1)CN[CH]CN[CH]c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.649
- 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 · 57260260