Molecule card · MolClass #27865
47204696
47204696: 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
- 47204696Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27865
- InChIKey
- PQWXBEVJLODOAS-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nnnc2(NCc1cccc(c1)Cl)
- Standard InChI
- InChI=1S/C11H14ClN5/c1-2-6-17-11(14-15-16-17)13-8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3,(H,13,14,16)
- Stored Murcko scaffold
- n1n[nH]c(n1)NCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.716 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.461
- 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 · 47204696