Molecule card · MolClass #32766
851959
851959: 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
- 851959Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32766
- InChIKey
- WDXOJGJVQBBQHL-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C1CCCC2(CC(C1)NC(C)=O)
- Standard InChI
- InChI=1S/C13H24N2O/c1-3-7-15-12-5-4-6-13(15)9-11(8-12)14-10(2)16/h11-13H,3-9H2,1-2H3,(H,14,16)
- Stored Murcko scaffold
- N1C2CCCC1CCC2
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.
- 849406#46965
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.825
- 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 · 851959