Molecule card · MolClass #32085
49644536
49644536: 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
- 49644536Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32085
- InChIKey
- FIAZOXXQTRZNNL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2c(nc3cccc4C(=O)c1ccccc1c2c34)Cl
- Standard InChI
- InChI=1S/C18H10ClNO2/c1-9(21)14-16-10-5-2-3-6-11(10)17(22)12-7-4-8-13(15(12)16)20-18(14)19/h2-8H,1H3
- Stored Murcko scaffold
- n1ccc2c3ccccc3cc4cccc1c42
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.
- 712714#10746
- 1982951#16048
- 848038#30477
- 49677386#32794
- 24784499#32842
- 7971429#38085
- 24788160#39275
- 14723512#51888
- Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
- CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.185
- 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 · 49644536