Molecule card · MolClass #25568
49645485
49645485: 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
- 49645485Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25568
- InChIKey
- OPAXVHIAQIXNAM-ABLWVSNPSA-N
- Canonical SMILES
- CN2CCC3(C)(c1cc(O)ccc1N(C)C3(O2))
- Standard InChI
- InChI=1S/C13H18N2O2/c1-13-6-7-14(2)17-12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12?,13-/m0/s1
- Stored Murcko scaffold
- O1NCCC2c3ccccc3NC12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.744
- 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 · 49645485