Molecule card · MolClass #30455
22414778
22414778: 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
- 22414778Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30455
- InChIKey
- CLRWDAFIJFOWEJ-XDJHFCHBSA-N
- Canonical SMILES
- CN4CCCC4(=Nc2c3ccccc3(nc1c2(CCN1(C))))
- Standard InChI
- InChI=1S/C17H20N4/c1-20-10-5-8-15(20)19-16-12-6-3-4-7-14(12)18-17-13(16)9-11-21(17)2/h3-4,6-7H,5,8-11H2,1-2H3/b19-15+
- Stored Murcko scaffold
- n1c2ccccc2c(N=C3NCCC3)c4c1NCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.297
- 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 · 22414778