Molecule card · MolClass #33158
4265761
4265761: 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
- 4265761Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33158
- InChIKey
- CJWGSJRYWDXDEI-RJXMQGAQSA-N
- Canonical SMILES
- CC(C=C(O)c1ccc(C)o1)=Nc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C16H15NO4/c1-10(7-13(18)14-5-3-11(2)21-14)17-12-4-6-15-16(8-12)20-9-19-15/h3-8,18H,9H2,1-2H3/b13-7-,17-10+
- Stored Murcko scaffold
- N(=CC=Cc1occc1)c2ccc3OCOc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.173
- 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 · 4265761