Molecule card · MolClass #29264
26665837
26665837: 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
- 26665837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29264
- InChIKey
- OIAXNBVLMBXWJU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(O)c2nn(nc2(n1))c3ccccc3
- Standard InChI
- InChI=1S/C10H8N6O/c11-10-12-8-7(9(17)13-10)14-16(15-8)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13,15,17)
- Stored Murcko scaffold
- n1cnc2nn(nc2c1)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 26665837