Molecule card · MolClass #34704
57262914
57262914: 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
- 57262914Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34704
- InChIKey
- QKQPYNHNRYKHOH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCN1CCOCC1)c2cccc(c2)S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C18H27N3O5S/c22-18(19-5-2-6-20-7-11-25-12-8-20)16-3-1-4-17(15-16)27(23,24)21-9-13-26-14-10-21/h1,3-4,15H,2,5-14H2,(H,19,22)
- Stored Murcko scaffold
- O1CCN(Sc2cccc([CH]NCCCN3CCOCC3)c2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.074
- 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 · 57262914