Molecule card · MolClass #33829
24798547
24798547: 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
- 24798547Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33829
- InChIKey
- NOWUGUFGOPPHSG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N3CCN(Cc1cc2OCOc2(cc1Cl))CC3(CCO)
- Standard InChI
- InChI=1S/C17H25ClN2O3/c1-12(2)20-5-4-19(10-14(20)3-6-21)9-13-7-16-17(8-15(13)18)23-11-22-16/h7-8,12,14,21H,3-6,9-11H2,1-2H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCNCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.096
- 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 · 24798547