Molecule card · MolClass #34365
49673265
49673265: 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
- 49673265Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34365
- InChIKey
- BIAPPODRVJCOSO-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2cnc3ccc1ccccc1c3(c2)
- Standard InChI
- InChI=1S/C13H8N2O2/c16-15(17)10-7-12-11-4-2-1-3-9(11)5-6-13(12)14-8-10/h1-8H
- Stored Murcko scaffold
- n1cccc2c1ccc3ccccc32
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.
- 163275-66-9#3265
- 36193-75-6#3367
- 163275-67-0#4313
- 163275-65-8#4327
- 163275-68-1#4533
- 131862-17-4#6150
- 85-02-9#6606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.283
- 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 · 49673265