Molecule card · MolClass #25536
26665226
26665226: 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
- 26665226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25536
- InChIKey
- GOSZMUKZLYAKJV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=NC=3CCn4c(O)c1ccccc1c4(C2=3)
- Standard InChI
- InChI=1S/C13H9N3O2/c17-12-10-9(14-15-12)5-6-16-11(10)7-3-1-2-4-8(7)13(16)18/h1-4,18H,5-6H2
- Stored Murcko scaffold
- N1=NC2=C([CH]1)c3c4ccccc4cn3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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 · 26665226