Molecule card · MolClass #30693
57266355
57266355: 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
- 57266355Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30693
- InChIKey
- CDAQSGKFXFPQLP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)Nc1nc(C)c(cc1Cl)Cl)c(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12Cl2N4O4/c1-7-3-4-11(14(17-7)20(22)23)24-6-12(21)19-13-10(16)5-9(15)8(2)18-13/h3-5H,6H2,1-2H3,(H,18,19,21)
- Stored Murcko scaffold
- n1cccc(OC[CH]Nc2ncccc2)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.176 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.393
- 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 · 57266355