Molecule card · MolClass #16187
1984845
1984845: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730511Antifungal Pump Inhibitors · compound_name14730511Mitochondrial Fusion · compound_name
- MolClass ID
- 16187
- InChIKey
- KUFHNBDQUYHAID-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2nnn(c2(CN1CCOCC1))c3nonc3n4cccc4
- Standard InChI
- InChI=1S/C16H19N7O4/c1-2-26-16(24)13-12(11-21-7-9-25-10-8-21)23(20-17-13)15-14(18-27-19-15)22-5-3-4-6-22/h3-6H,2,7-11H2,1H3
- Stored Murcko scaffold
- n1nn(-c2nonc2-n3cccc3)c(c1)CN4CCOCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.533
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1984845
Antifungal Pump Inhibitors
Dataset #18 · 14730511
Mitochondrial Fusion
Dataset #19 · 14730511