Molecule card · MolClass #34480
47199273
47199273: 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
- 47199273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34480
- InChIKey
- XJBARQYBLOTCGR-UHFFFAOYSA-O
- Canonical SMILES
- Nc2ccc3ccc1cccc[n+]1c3(c2)
- Standard InChI
- InChI=1S/C13H10N2/c14-11-6-4-10-5-7-12-3-1-2-8-15(12)13(10)9-11/h1-9,14H/p+1
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3cccc[n+]32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.867
- 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 · 47199273