Molecule card · MolClass #30694
51089857
51089857: 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
- 51089857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30694
- InChIKey
- CLUYDZQIXUQVKN-UHFFFAOYSA-O
- Canonical SMILES
- Cc2cc[n+](Cc1ccccc1)c(N)c2
- Standard InChI
- InChI=1S/C13H14N2/c1-11-7-8-15(13(14)9-11)10-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.288
- 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 · 51089857