Molecule card · MolClass #32768
49676324
49676324: 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
- 49676324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32768
- InChIKey
- AGXLREAJQFQVGM-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)COc1cccnc1[N+](=O)[O-])c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C15H13Cl2N3O4/c1-9(11-5-4-10(16)7-12(11)17)19-14(21)8-24-13-3-2-6-18-15(13)20(22)23/h2-7,9H,8H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc(OC[CH]NCc2ccccc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.957
- 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 · 49676324