Molecule card · MolClass #32359
26727120
26727120: 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
- 26727120Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32359
- InChIKey
- HQKPMASUDYEZSX-UHFFFAOYSA-N
- Canonical SMILES
- c3cc(c(Cn1nnc(n1)N2CCCC2)c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C12H13Cl2N5/c13-10-4-3-5-11(14)9(10)8-19-16-12(15-17-19)18-6-1-2-7-18/h3-5H,1-2,6-8H2
- Stored Murcko scaffold
- n1nn(nc1N2CCCC2)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.286
- 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 · 26727120