Molecule card · MolClass #14920
1984558
1984558: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7975479Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14920
- InChIKey
- GRUKPNGAVYIEAX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1nnn(CC(=O)OCC)n1
- Standard InChI
- InChI=1S/C9H14N4O4/c1-3-16-8(14)5-7-10-12-13(11-7)6-9(15)17-4-2/h3-6H2,1-2H3
- Stored Murcko scaffold
- n1n[nH]nc1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.469
- 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 · 1984558
Antifungal Pump Inhibitors
Dataset #18 · 7975479