Molecule card · MolClass #34378
49668743
49668743: 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
- 49668743Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34378
- InChIKey
- PRCVRYOHMBVTEP-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Nc2nnc(c1ccc(cc1)C(=O)NCCO)c3ccccc23)
- Standard InChI
- InChI=1S/C24H22N4O2/c1-16-6-2-5-9-21(16)26-23-20-8-4-3-7-19(20)22(27-28-23)17-10-12-18(13-11-17)24(30)25-14-15-29/h2-13,29H,14-15H2,1H3,(H,25,30)(H,26,28)
- 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
- 49665556#34389
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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 · 49668743