Molecule card · MolClass #26397
26664831
26664831: 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
- 26664831Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26397
- InChIKey
- JIPSHGIBKGDJHE-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN(C)C(=N)C=1
- Standard InChI
- InChI=1S/C7H10N2/c1-6-3-4-9(2)7(8)5-6/h3-5,8H,1-2H3
- 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
- 26662635#27186
- 26662169#33635
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 27.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 122.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.63
- 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 · 26664831