Molecule card · MolClass #29250
89854522
89854522: 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
- 89854522Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29250
- InChIKey
- GWCFEOYCQHWDLE-VHSXEESVSA-N
- Canonical SMILES
- Nc1ccccc1C(=O)N3OC2C=CC3(CC2)
- Standard InChI
- InChI=1S/C13H14N2O2/c14-12-4-2-1-3-11(12)13(16)15-9-5-7-10(17-15)8-6-9/h1-5,7,9-10H,6,8,14H2/t9-,10+/m0/s1
- Stored Murcko scaffold
- O1N([CH]c2ccccc2)C3C=CC1CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.192
- 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 · 89854522