Molecule card · MolClass #32340
49668664
49668664: 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
- 49668664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32340
- InChIKey
- GKWYJSSQUCGNJB-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccc(N=Nc1ccccc1)c3cccnc23
- Standard InChI
- InChI=1S/C15H12N4/c16-13-8-9-14(12-7-4-10-17-15(12)13)19-18-11-5-2-1-3-6-11/h1-10H,16H2
- Stored Murcko scaffold
- N(=Nc1cccc2ncccc12)c3ccccc3
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
- 4
- 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
- 63.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.426
- 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 · 49668664