Molecule card · MolClass #34413
49646343
49646343: 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
- 49646343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34413
- InChIKey
- LNQNZWFMHQKJNR-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c1ccccc1N(Cc2ccc(cc2)[N+](=O)[O-])C3(=O)
- Standard InChI
- InChI=1S/C17H15N3O4/c1-2-18-16(21)14-5-3-4-6-15(14)19(17(18)22)11-12-7-9-13(10-8-12)20(23)24/h3-10H,2,11H2,1H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2N([CH]1)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.79
- 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 · 49646343