Molecule card · MolClass #35126
17433850
17433850: 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
- 17433850Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35126
- InChIKey
- WCZNYWOHTRMBAL-HWKANZROSA-N
- Canonical SMILES
- O=C(C=Cc1ccc2OCOc2(c1))NCCCN3CCOCC3
- Standard InChI
- InChI=1S/C17H22N2O4/c20-17(18-6-1-7-19-8-10-21-11-9-19)5-3-14-2-4-15-16(12-14)23-13-22-15/h2-5,12H,1,6-11,13H2,(H,18,20)/b5-3+
- Stored Murcko scaffold
- O1c2ccc(C=C[CH]NCCCN3CCOCC3)cc2OC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.999
- 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 · 17433850