Molecule card · MolClass #31135
49737643
49737643: 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
- 49737643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31135
- InChIKey
- QLHDFYUBMNMXKC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4oc2cccnc2c4(C#CC3(O)(CCCCC3))
- Standard InChI
- InChI=1S/C22H21NO3/c1-25-17-9-7-16(8-10-17)21-18(20-19(26-21)6-5-15-23-20)11-14-22(24)12-3-2-4-13-22/h5-10,15,24H,2-4,12-13H2,1H3
- Stored Murcko scaffold
- C(#CC1CCCCC1)c2c3ncccc3oc2-c4ccccc4
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
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.118
- 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 · 49737643