Molecule card · MolClass #33058
49671767
49671767: 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
- 49671767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33058
- InChIKey
- KSNYLCUVBAXDEW-UHFFFAOYSA-N
- Canonical SMILES
- NC3=NC(=N)N(c1ccccc1)C(Nc2ccccc2)=N3
- Standard InChI
- InChI=1S/C15H14N6/c16-13-19-14(17)21(12-9-5-2-6-10-12)15(20-13)18-11-7-3-1-4-8-11/h1-10H,(H4,16,17,18,19,20)
- Stored Murcko scaffold
- N1=CN=C(Nc2ccccc2)N([CH]1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.618
- 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 · 49671767