Molecule card · MolClass #28431
17409768
17409768: 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
- 17409768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28431
- InChIKey
- OAXSOAFTMHVEGH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n3ncc(C#N)c3(n2cccc2)
- Standard InChI
- InChI=1S/C15H12N4/c1-12-5-4-6-14(9-12)19-15(13(10-16)11-17-19)18-7-2-3-8-18/h2-9,11H,1H3
- Stored Murcko scaffold
- n1ccc(-n2cccc2)n1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.4
- 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 · 17409768