Molecule card · MolClass #27704
49646159
49646159: 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
- 49646159Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27704
- InChIKey
- ARPDYVWWSRLWCP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn3cnc2c(nnc(c23)Cl)Cl
- Standard InChI
- InChI=1S/C12H8Cl2N4/c13-11-9-10(12(14)17-16-11)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
- Stored Murcko scaffold
- n1ncc2c(ncn2Cc3ccccc3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.125 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.671
- 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 · 49646159