Molecule card · MolClass #27714
22413921
22413921: 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
- 22413921Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27714
- InChIKey
- LZKFGLCPACZYBG-LFIBNONCSA-N
- Canonical SMILES
- C[n+]3cn(N=Cc1ccccc1)c2ccccc23
- Standard InChI
- InChI=1S/C15H14N3/c1-17-12-18(15-10-6-5-9-14(15)17)16-11-13-7-3-2-4-8-13/h2-12H,1H3/q+1/b16-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)n2c[nH+]c3ccccc32
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.369
- 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 · 22413921