Molecule card · MolClass #33587
22414257
22414257: 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
- 22414257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33587
- InChIKey
- ZMHAAVLGKGXDBY-UHFFFAOYSA-N
- Canonical SMILES
- CN2c3ccccc3(C(=O)C=1CCC(C)(C)OC=12)
- Standard InChI
- InChI=1S/C15H17NO2/c1-15(2)9-8-11-13(17)10-6-4-5-7-12(10)16(3)14(11)18-15/h4-7H,8-9H2,1-3H3
- Stored Murcko scaffold
- O1C=2Nc3ccccc3[CH]C2CCC1
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.
- 22414803#38884
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.536
- 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 · 22414257