Molecule card · MolClass #25498
862080
862080: 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
- 862080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25498
- InChIKey
- BZNMNAHPIWXBGC-IWQZZHSRSA-N
- Canonical SMILES
- n2[nH]c(c1[nH]nc(n1)Cl)c(n2)Cl
- Standard InChI
- InChI=1S/C4Cl2N6/c5-2-1(8-12-9-2)3-7-4(6)11-10-3/b3-1-
- Stored Murcko scaffold
- n1n[nH]c(c1)-c2ncn[nH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.005 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.615
- 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 · 862080