Molecule card · MolClass #29903
26732577
26732577: 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
- 26732577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29903
- InChIKey
- DFOUWTNXVWFGGD-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nc(O)c1(N=O))c2ccccc2
- Standard InChI
- InChI=1S/C10H8N4O2/c11-8-7(14-16)10(15)13-9(12-8)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13,15)
- Stored Murcko scaffold
- n1cccnc1-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.389
- 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 · 26732577