Molecule card · MolClass #26478
22402581
22402581: 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
- 22402581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26478
- InChIKey
- OWUDIYGCDFKCBN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)nc3c(O)n(N)cnc23
- Standard InChI
- InChI=1S/C11H10N4O2/c1-17-6-2-3-7-8(4-6)14-10-9(7)13-5-15(12)11(10)16/h2-5,16H,12H2,1H3
- Stored Murcko scaffold
- n1c[nH]cc-2nc3ccccc3c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.569
- 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 · 22402581