Molecule card · MolClass #28071
24802288
24802288: 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
- 24802288Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28071
- InChIKey
- LXRHJTZXRKMLDO-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c1ccccc1[n+](C)c3(c2cccc(c2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H14N3O2/c1-16-13-8-3-4-9-14(13)17(2)15(16)11-6-5-7-12(10-11)18(19)20/h3-10H,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH]c3ccccc3[nH+]2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.59
- 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 · 24802288