Molecule card · MolClass #26175
17386614
17386614: 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
- 17386614Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26175
- InChIKey
- FECQXFFMBXNHLB-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ncnc1c2(cccc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C8H5N3O3/c12-8-5-2-1-3-6(11(13)14)7(5)9-4-10-8/h1-4H,(H,9,10,12)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this 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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.298
- 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 · 17386614