Molecule card · MolClass #32716
26727179
26727179: 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
- 26727179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32716
- InChIKey
- WHYUYNMOCOSTEO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2ncccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H10N4O2/c1-7-6-8(2)13(12-7)10-9(14(15)16)4-3-5-11-10/h3-6H,1-2H3
- Stored Murcko scaffold
- n1ccccc1-n2nccc2
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
- 2
- 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
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.948
- 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 · 26727179