Molecule card · MolClass #30562
49666971
49666971: 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
- 49666971Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30562
- InChIKey
- ZXGCXEKOXWCNHB-WYMLVPIESA-N
- Canonical SMILES
- CCC2COC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])N2(Cc1ccc(nc1)Cl)
- Standard InChI
- InChI=1S/C14H13Cl4N3O3/c1-2-9-7-24-14(12(21(22)23)11(16)13(17)18)20(9)6-8-3-4-10(15)19-5-8/h3-5,9H,2,6-7H2,1H3/b14-12+
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]OCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.084 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.581
- 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 · 49666971