Molecule card · MolClass #26409
14720992
14720992: 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
- 14720992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26409
- InChIKey
- XXXXOPZABIVELG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2c1ccccc1N3N=C(C)C(=O)N=C23
- Standard InChI
- InChI=1S/C13H12N4O/c1-3-8-16-10-6-4-5-7-11(10)17-13(16)14-12(18)9(2)15-17/h3-7H,1,8H2,2H3
- Stored Murcko scaffold
- N=1[CH]C=NN2C1Nc3ccccc32
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
- 5
- 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
- 48.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.84
- 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 · 14720992