Molecule card · MolClass #30678
49826124
49826124: 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
- 49826124Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30678
- InChIKey
- LQLFCACHZLXHIB-UHFFFAOYSA-N
- Canonical SMILES
- CN3c4ccccc4(C(=O)c2cc(C#Cc1ccccn1)ccc23)
- Standard InChI
- InChI=1S/C21H14N2O/c1-23-19-8-3-2-7-17(19)21(24)18-14-15(10-12-20(18)23)9-11-16-6-4-5-13-22-16/h2-8,10,12-14H,1H3
- Stored Murcko scaffold
- C(#Cc1ccc2Nc3ccccc3[CH]c2c1)c4ncccc4
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
- 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
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.886
- 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 · 49826124