Molecule card · MolClass #27396
26664933
26664933: 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
- 26664933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27396
- InChIKey
- MWFZDJLPWDCQIL-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2ccc(c3no[n+]([O-])c23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3
- Stored Murcko scaffold
- n1o[nH+]c2c1cccc2N3CCNCC3
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
- 2
- 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
- 102.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.638
- 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 · 26664933