Molecule card · MolClass #30368
4242234
4242234: 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
- 4242234Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30368
- InChIKey
- PDPQZGXLYBPJGK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2c3ccccc3(nc(O)n2(n1))
- Standard InChI
- InChI=1S/C10H8N4O/c1-6-11-9-7-4-2-3-5-8(7)12-10(15)14(9)13-6/h2-5H,1H3,(H,12,15)
- Stored Murcko scaffold
- n1cnn2cnc3ccccc3c12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 4242234