Molecule card · MolClass #33122
17515328
17515328: 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
- 17515328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33122
- InChIKey
- ONCJZUQNLBBTAY-CXUHLZMHSA-N
- Canonical SMILES
- CC(C)(C)C2=NN=C(NN=Cc1ccccc1)N(N)C2(=O)
- Standard InChI
- InChI=1S/C14H18N6O/c1-14(2,3)11-12(21)20(15)13(19-17-11)18-16-9-10-7-5-4-6-8-10/h4-9H,15H2,1-3H3,(H,18,19)/b16-9+
- Stored Murcko scaffold
- n1nc(ncc1)NN=Cc2ccccc2
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
- 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
- 95.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.181
- 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 · 17515328