Molecule card · MolClass #30856
26661170
26661170: 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
- 26661170Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30856
- InChIKey
- REFFNUIWWSTIBH-CSKARUKUSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C1Nc2ccccc2(O1))C(=C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C10H5Cl3N2O3/c11-7(9(12)13)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H/b10-8+
- Stored Murcko scaffold
- O1[CH]Nc2ccccc12
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.
- LOPAC 00031#210
- 3118912#15979
- 1181384#16682
- 3031933#16962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.468
- 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 · 26661170