Molecule card · MolClass #26095
858663
858663: 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
- 858663Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26095
- InChIKey
- YDJJMCJGWZVWJF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2CC(C)(C)n3nnnc3(c2(cc1(C)))
- Standard InChI
- InChI=1S/C13H16N4/c1-8-5-10-7-13(3,4)17-12(14-15-16-17)11(10)6-9(8)2/h5-6H,7H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2n1
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.
- 7972565#36648
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.271
- 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 · 858663