Molecule card · MolClass #32460
24826757
24826757: 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
- 24826757Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32460
- InChIKey
- WKFUIGOOTWEGST-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n3nc(C)c2c(cc(nc23)c4ccncc4)C(=O)NN
- Standard InChI
- InChI=1S/C20H18N6O/c1-12-5-3-4-6-17(12)26-19-18(13(2)25-26)15(20(27)24-21)11-16(23-19)14-7-9-22-10-8-14/h3-11H,21H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3c(cnn3-c4ccccc4)cc2
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
- 6
- 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
- 98.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 24826757