Molecule card · MolClass #26410
26666262
26666262: 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
- 26666262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26410
- InChIKey
- FYXDXHIWRLGMCA-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccc3Cc1ccc(N)cc1[N+]([O-])=Nc3(c2)
- Standard InChI
- InChI=1S/C13H12N4O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)17(18)16-12(8)6-10/h1-4,6-7H,5,14-15H2
- Stored Murcko scaffold
- N1=[NH+]c2ccccc2Cc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.171
- 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 · 26666262