Molecule card · MolClass #33956
49674449
49674449: 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
- 49674449Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33956
- InChIKey
- BVBPRGNUPNRKEN-UKTHLTGXSA-N
- Canonical SMILES
- COc4cc(C=C3CCCc2c3(nc1ccccc1c2(C(=O)O)))cc(c4(O))Cl
- Standard InChI
- InChI=1S/C22H18ClNO4/c1-28-18-11-12(10-16(23)21(18)25)9-13-5-4-7-15-19(22(26)27)14-6-2-3-8-17(14)24-20(13)15/h2-3,6,8-11,25H,4-5,7H2,1H3,(H,26,27)/b13-9+
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C(=Cc4ccccc4)CCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.33
- 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 · 49674449