Molecule card · MolClass #27259
4250424
4250424: 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
- 4250424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27259
- InChIKey
- ONQRAYLUTWMTGL-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(nc(n1)N(c2ccccc2)c3ccccc3)n4ccnc4
- Standard InChI
- InChI=1S/C19H16N6O/c1-26-19-22-17(24-13-12-20-14-24)21-18(23-19)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ncnc(n2)N(c3ccccc3)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.149
- 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 · 4250424