Molecule card · MolClass #26056
22413353
22413353: 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
- 22413353Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26056
- InChIKey
- OUEXIBYVSHYPPC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC2=Nc3ccccc3(NC(C)C2(=C(O)O1))
- Standard InChI
- InChI=1S/C14H16N2O2/c1-8-7-12-13(14(17)18-8)9(2)15-10-5-3-4-6-11(10)16-12/h3-6,8-9,15,17H,7H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2NCC3=COCCC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 22413353