Molecule card · MolClass #31864
17505273
17505273: 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
- 17505273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31864
- InChIKey
- SBHSRIFPIWEMKR-MOHJPFBDSA-N
- Canonical SMILES
- Cc1cccc(c1)NN=C(C(N)=O)C3=NC(C)(C)Cc2ccccc23
- Standard InChI
- InChI=1S/C20H22N4O/c1-13-7-6-9-15(11-13)23-24-18(19(21)25)17-16-10-5-4-8-14(16)12-20(2,3)22-17/h4-11,23H,12H2,1-3H3,(H2,21,25)/b24-18-
- Stored Murcko scaffold
- N(=CC1=NCCc2ccccc12)Nc3ccccc3
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.
- 17507984#50580
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.316
- 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 · 17505273