Molecule card · MolClass #31100
56462817
56462817: 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
- 56462817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31100
- InChIKey
- INHKOVFZFCCGSC-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(cc1Cl)c2cn(CCC(=O)O)c(n2)c3ccc(nc3)Cl)Cl
- Standard InChI
- InChI=1S/C17H13Cl3N4O2/c18-11-5-10(6-12(19)16(11)21)13-8-24(4-3-15(25)26)17(23-13)9-1-2-14(20)22-7-9/h1-2,5-8H,3-4,21H2,(H,25,26)
- Stored Murcko scaffold
- n1cccc(c1)-c2nc(c[nH]2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.67 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.909
- 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 · 56462817