Molecule card · MolClass #29078
26666460
26666460: 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
- 26666460Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29078
- InChIKey
- FHSHFEHQQNGWFW-JXTNESPGSA-N
- Canonical SMILES
- CC(C=NNc1ccc2nncn2(n1))=Cc3ccccc3
- Standard InChI
- InChI=1S/C15H14N6/c1-12(9-13-5-3-2-4-6-13)10-16-18-14-7-8-15-19-17-11-21(15)20-14/h2-11H,1H3,(H,18,20)/b12-9+,16-10+
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)NN=CC=Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.83
- 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 · 26666460