Molecule card · MolClass #33165
26731575
26731575: 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
- 26731575Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33165
- InChIKey
- YSIMBEFFAAWIDV-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)CN1C(=CC(=O)n2ncnc12)c3ccccc3
- Standard InChI
- InChI=1S/C13H12N6O2/c14-17-11(20)7-18-10(9-4-2-1-3-5-9)6-12(21)19-13(18)15-8-16-19/h1-6,8H,7,14H2,(H,17,20)
- Stored Murcko scaffold
- n1cnn2[CH]C=C(Nc12)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.434
- 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 · 26731575