Molecule card · MolClass #34389
49665556
49665556: 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
- 49665556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34389
- InChIKey
- VYQZTFOMCAHQHA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(N)(=O)=O)c4nnc(Nc2ccc(cc2)CC(N)=O)c3ccccc34
- Standard InChI
- InChI=1S/C23H21N5O3S/c1-14-6-9-16(13-20(14)32(25,30)31)22-18-4-2-3-5-19(18)23(28-27-22)26-17-10-7-15(8-11-17)12-21(24)29/h2-11,13H,12H2,1H3,(H2,24,29)(H,26,28)(H2,25,30,31)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccccc4
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.
- 1865#11848
- ZINC03672570#23843
- 49668743#34378
- CNS(=O)(=O)c1cc(ccc1C)c1nnc(Nc2ccc(cc2)C(=O)OC)c2ccccc21#150958
- NS(=O)(=O)c1ccc(Nc2nnc(c3ccccc3)c3ccccc23)cc1#151165
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccccc2)c2ccccc21#151264
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(O)cc2)c2ccccc21#151265
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc21#151267
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 49665556