Molecule card · MolClass #29593
26727933
26727933: 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
- 26727933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29593
- InChIKey
- SYXHNTDODQISCA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC(=O)C2=CN(Nc1ccccc1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C14H14N4O5/c1-2-23-14(22)16-12(20)10-8-18(13(21)15-11(10)19)17-9-6-4-3-5-7-9/h3-8,17H,2H2,1H3,(H,15,19,21)(H,16,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)NN2C=C[CH]N[CH]2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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 · 26727933