Molecule card · MolClass #35343
14722182
14722182: 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
- 14722182Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35343
- InChIKey
- GICUDSHECYQJKN-VQHVLOKHSA-N
- Canonical SMILES
- CCN2C(=O)c3ccccc3(N=C2(C=Cc1ccc(o1)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C16H13N3O4/c1-2-18-14(9-7-11-8-10-15(23-11)19(21)22)17-13-6-4-3-5-12(13)16(18)20/h3-10H,2H2,1H3/b9-7+
- Stored Murcko scaffold
- n1cc2ccccc2nc1C=Cc3occc3
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.
- 14736125#51554
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 88.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.251
- 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 · 14722182