Molecule card · MolClass #28677
49667766
49667766: 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
- 49667766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28677
- InChIKey
- IVKZWBUJRRZZFW-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C2NC(N)=C(C#N)C(c1ccccc1)=C2(C#N)
- Standard InChI
- InChI=1S/C16H8N6/c17-6-11(7-18)15-12(8-19)14(10-4-2-1-3-5-10)13(9-20)16(21)22-15/h1-5,22H,21H2
- Stored Murcko scaffold
- c1ccc(cc1)C2=C[CH]NC=C2
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
- 6
- 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
- 133.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.283
- 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 · 49667766