Molecule card · MolClass #32212
26727297
26727297: 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
- 26727297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32212
- InChIKey
- NRQUAVYOAZGFFD-JJPRUIFNSA-N
- Canonical SMILES
- c2cc(c(C=NNc1c(cncc1Cl)Cl)c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C12H7Cl4N3/c13-8-2-1-3-9(14)7(8)4-18-19-12-10(15)5-17-6-11(12)16/h1-6H,(H,17,19)/b18-4+
- Stored Murcko scaffold
- n1ccc(cc1)NN=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.016 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.577
- 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 · 26727297