Molecule card · MolClass #27336
851349
851349: 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
- 851349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27336
- InChIKey
- FEGKNQQSTLDZBN-UHFFFAOYSA-N
- Canonical SMILES
- CC=3CC(O)(c1ccccc1)C(N2CCOCC2)[N+]=3([O-])
- Standard InChI
- InChI=1S/C15H20N2O3/c1-12-11-15(18,13-5-3-2-4-6-13)14(17(12)19)16-7-9-20-10-8-16/h2-6,14,18H,7-11H2,1H3
- Stored Murcko scaffold
- O1CCN(CC1)C2[NH+]=CCC2c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.271
- 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 · 851349