Molecule card · MolClass #30057
17414218
17414218: 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
- 17414218Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30057
- InChIKey
- DKWJRBBUVAQOAC-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(ccc1ccccc12)N=Nc3ccccn3
- Standard InChI
- InChI=1S/C15H11N3O/c19-15-12-6-2-1-5-11(12)8-9-13(15)17-18-14-7-3-4-10-16-14/h1-10,19H
- Stored Murcko scaffold
- N(=Nc1ccc2ccccc2c1)c3ncccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.476
- 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 · 17414218