Molecule card · MolClass #34938
22401474
22401474: 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
- 22401474Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34938
- InChIKey
- BNTRVQVADDUYIL-VIZOYTHASA-N
- Canonical SMILES
- Cc2cc(C)n(CC(=O)NN=Cc1cc(ccc1(O))[N+](=O)[O-])n2
- Standard InChI
- InChI=1S/C14H15N5O4/c1-9-5-10(2)18(17-9)8-14(21)16-15-7-11-6-12(19(22)23)3-4-13(11)20/h3-7,20H,8H2,1-2H3,(H,16,21)/b15-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Cn2nccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.239
- 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 · 22401474