Molecule card · MolClass #34874
22408386
22408386: 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
- 22408386Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34874
- InChIKey
- ZOJLPCMKJPNPRE-MHWRWJLKSA-N
- Canonical SMILES
- O=C(CON=Cc1cccc(c1)[N+](=O)[O-])NC2CCCCC2
- Standard InChI
- InChI=1S/C15H19N3O4/c19-15(17-13-6-2-1-3-7-13)11-22-16-10-12-5-4-8-14(9-12)18(20)21/h4-5,8-10,13H,1-3,6-7,11H2,(H,17,19)/b16-10+
- Stored Murcko scaffold
- N(OC[CH]NC1CCCCC1)=Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 22408386