Molecule card · MolClass #26673
24806075
24806075: 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
- 24806075Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26673
- InChIKey
- AFZQRVIAXVGDLI-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C1NCCN1)C(=C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C6H6Cl3N3O2/c7-3(5(8)9)4(12(13)14)6-10-1-2-11-6/h10-11H,1-2H2
- Stored Murcko scaffold
- [CH]1NCCN1
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.
- 96-45-7#4082
- 852650#33544
- 24811376#36183
- N=C1NCCN1CC(=O)O#155870
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.358
- 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 · 24806075