Molecule card · MolClass #33205
26729578
26729578: 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
- 26729578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33205
- InChIKey
- YZULJWWBOANRNC-SAPNQHFASA-N
- Canonical SMILES
- c1ccc(cc1)c2ccc(cc2)n4nnnc4(C=CN3CCCCCC3)
- Standard InChI
- InChI=1S/C21H23N5/c1-2-7-16-25(15-6-1)17-14-21-22-23-24-26(21)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-14,17H,1-2,6-7,15-16H2/b17-14+
- Stored Murcko scaffold
- n1nc(C=CN2CCCCCC2)n(n1)-c3ccc(cc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.864
- 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 · 26729578