Molecule card · MolClass #31772
51087964
51087964: 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
- 51087964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31772
- InChIKey
- LKTBLDPNIGJMJV-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)[n+]2ccccc2
- Standard InChI
- InChI=1S/C13H14N/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3/q+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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.154
- 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 · 51087964