Molecule card · MolClass #32828
7974174
7974174: 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
- 7974174Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32828
- InChIKey
- ZYTKVJJGOZXSTK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(O)nc2(NCc1ccccc1)
- Standard InChI
- InChI=1S/C11H12N4O/c1-8-10(13-11(16)15-14-8)12-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,15,16)
- Stored Murcko scaffold
- n1ncc(nc1)NCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 7974174