Molecule card · MolClass #26674
860886
860886: 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
- 860886Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26674
- InChIKey
- ZIELXTKUNKBKOK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)c4nnc3n4(nc(c2ccc(o2)Br)s3))Cl
- Standard InChI
- InChI=1S/C13H6BrClN4OS/c14-10-6-5-9(20-10)12-18-19-11(16-17-13(19)21-12)7-3-1-2-4-8(7)15/h1-6H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4occc4
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.
- 860992#30095
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
- 84.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · 860886