Molecule card · MolClass #27032
859554
859554: 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
- 859554Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27032
- InChIKey
- OUVIPUXCTSZLHE-UHFFFAOYSA-N
- Canonical SMILES
- Cn3ncc2N=NN(c1ccccc1)C(=O)c23
- Standard InChI
- InChI=1S/C11H9N5O/c1-15-10-9(7-12-15)13-14-16(11(10)17)8-5-3-2-4-6-8/h2-7H,1H3
- Stored Murcko scaffold
- N1=NN([CH]c2[nH]ncc12)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.238
- 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 · 859554