Molecule card · MolClass #31782
17516783
17516783: 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
- 17516783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31782
- InChIKey
- IEKXOKKGACYOKS-UHFFFAOYSA-N
- Canonical SMILES
- CC13(COC2(CC3(CCC12(C)))(C(N)=O))
- Standard InChI
- InChI=1S/C11H17NO2/c1-9-6-14-11(8(12)13)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2,12,13)
- Stored Murcko scaffold
- O1CC2C3CCC2C1C3
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.
- 1139511#17299
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.605
- 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 · 17516783