Molecule card · MolClass #26223
26665188
26665188: 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
- 26665188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26223
- InChIKey
- IXKGNNQTJQVGKK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1=NN(C(=O)NC1(=O))c2ccccc2c3nnc(O)nc3(O)
- Standard InChI
- InChI=1S/C13H8N6O6/c20-9-7(16-17-12(24)14-9)5-3-1-2-4-6(5)19-13(25)15-10(21)8(18-19)11(22)23/h1-4H,(H,22,23)(H,15,21,25)(H2,14,17,20,24)
- Stored Murcko scaffold
- n1nc(cnc1)-c2ccccc2N3N=C[CH]N[CH]3
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.943
- 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 · 26665188