Molecule card · MolClass #26463
24821794
24821794: 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
- 24821794Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26463
- InChIKey
- YUBNCHJJHUVWIG-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc1c(C#N)cnn1c2c3(CCNN2(C))
- Standard InChI
- InChI=1S/C11H12N6/c1-7-9-3-4-13-16(2)11(9)17-10(15-7)8(5-12)6-14-17/h6,13H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(NNCC2)n3nccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.66
- 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 · 24821794