Molecule card · MolClass #28086
26729641
26729641: 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
- 26729641Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28086
- InChIKey
- KWIXXZHCRSDFBE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nnn2c3ccccc3(C(=O)N(C)c12)
- Standard InChI
- InChI=1S/C13H12N4O3/c1-3-20-13(19)10-11-16(2)12(18)8-6-4-5-7-9(8)17(11)15-14-10/h4-7H,3H2,1-2H3
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 26729641