Molecule card · MolClass #30427
81066368
81066368: 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
- 81066368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30427
- InChIKey
- ATUKLAVLXFOMHN-VHSXEESVSA-N
- Canonical SMILES
- CN3C1CCC3(C(=C(O)C1)C(=O)N2CCOCC2)
- Standard InChI
- InChI=1S/C13H20N2O3/c1-14-9-2-3-10(14)12(11(16)8-9)13(17)15-4-6-18-7-5-15/h9-10,16H,2-8H2,1H3/t9-,10+/m0/s1
- Stored Murcko scaffold
- O1CCN([CH]C2=CCC3NC2CC3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.044
- 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 · 81066368