Molecule card · MolClass #30763
4254449
4254449: 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
- 4254449Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30763
- InChIKey
- SSXJBGUIGGOJQE-JXMROGBWSA-N
- Canonical SMILES
- CN3C(=O)c2c(nc(OCC=Cc1ccccc1)n2(C))N(C)C3(=O)
- Standard InChI
- InChI=1S/C17H18N4O3/c1-19-13-14(20(2)17(23)21(3)15(13)22)18-16(19)24-11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+
- Stored Murcko scaffold
- n1cnc2nc(OCC=Cc3ccccc3)[nH]c2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.566
- 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 · 4254449