Molecule card · MolClass #27223
24826334
24826334: 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
- 24826334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27223
- InChIKey
- QDLQQZLBGTXWHQ-UHFFFAOYSA-N
- Canonical SMILES
- N#CCc1c(C#N)c(N)nc(c1(C#N))N2CCCC(O)C2
- Standard InChI
- InChI=1S/C14H14N6O/c15-4-3-10-11(6-16)13(18)19-14(12(10)7-17)20-5-1-2-9(21)8-20/h9,21H,1-3,5,8H2,(H2,18,19)
- Stored Murcko scaffold
- n1ccccc1N2CCCCC2
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.
- LOPAC 00526#987
- [O-][N+](=O)c1ccc(nc1)N1CCCC(CO)C1#153576
- Cl.NC1CCN(CC1)c1cccc(Cl)n1#153831
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.556
- 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 · 24826334