Molecule card · MolClass #34280
51087642
51087642: 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
- 51087642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34280
- InChIKey
- QOTNYHQSKCUKMX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))S(=O)(=O)Nc2ccc3CCCN(C(C)=O)c3(c2)
- Standard InChI
- InChI=1S/C19H22N2O5S/c1-13(22)21-10-4-5-14-6-7-15(11-17(14)21)20-27(23,24)16-8-9-18(25-2)19(12-16)26-3/h6-9,11-12,20H,4-5,10H2,1-3H3
- Stored Murcko scaffold
- [N]1c2cc(ccc2CCC1)NSc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.877
- 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 · 51087642