Molecule card · MolClass #33099
856334
856334: 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
- 856334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33099
- InChIKey
- NMRVNQPBUUROCP-BMRADRMJSA-N
- Canonical SMILES
- OCCN=C(c1ccccc1)C34(CN2CN(CN(C2)C3)C4)
- Standard InChI
- InChI=1S/C16H22N4O/c21-7-6-17-15(14-4-2-1-3-5-14)16-8-18-11-19(9-16)13-20(10-16)12-18/h1-5,21H,6-13H2/b17-15+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C23CN4CN(CN(C4)C2)C3
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.
- 24809983#30269
- 22412381#45973
- Brc1ccc(cc1)C(=O)C12CN3CN(CN(C3)C1)C2#153549
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.216
- 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 · 856334