Molecule card · MolClass #29286
7974003
7974003: 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
- 7974003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29286
- InChIKey
- GFKZMXTZMRKRRX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1nonc1(C(N)=C(C(C)=O)C(C)=O)
- Standard InChI
- InChI=1S/C10H13N3O4/c1-4-16-10-9(12-17-13-10)8(11)7(5(2)14)6(3)15/h4,11H2,1-3H3
- Stored Murcko scaffold
- n1oncc1
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.
- 22412667#26202
- 14718843#31758
- 859289#36705
- CS(=O)(=O)NCCNC(=O)c1nonc1N#150931
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.617
- 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 · 7974003