Molecule card · MolClass #32283
26659413
26659413: 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
- 26659413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32283
- InChIKey
- ARTSJZDXKRVUIX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn2c[n+](cn2)Cc3ccccc3
- Standard InChI
- InChI=1S/C16H16N3/c1-3-7-15(8-4-1)11-18-13-17-19(14-18)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/q+1
- Stored Murcko scaffold
- n1c[n+](cn1Cc2ccccc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.772
- 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 · 26659413