Molecule card · MolClass #27186
26662635
26662635: 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
- 26662635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27186
- InChIKey
- KDIQWDOHXRBUBC-UHFFFAOYSA-N
- Canonical SMILES
- CC=1NC(=C(C#N)C#N)C(C#N)=C(C)C=1(C)
- Standard InChI
- InChI=1S/C12H10N4/c1-7-8(2)11(6-15)12(16-9(7)3)10(4-13)5-14/h16H,1-3H3
- Stored Murcko scaffold
- C1=C[CH]NC=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.
- 6324589#9823
- ZINC19202599#23904
- 857948#26279
- 26664831#26397
- 26662169#33635
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
- 83.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.918
- 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 · 26662635