Molecule card · MolClass #26515
49667212
49667212: 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
- 49667212Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26515
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1nc2C(=O)c3ccccc3(C(=O)c2([nH]1))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2cc3ccccc3cc12
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.
- 30489-67-9#5848
- 24809343#28874
- 852057#38408
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.954
- 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 · 49667212