Molecule card · MolClass #27212
24822305
24822305: 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
- 24822305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27212
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2n[nH]c(O)c2(C=NCc1cccnc1)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc(c1)CN=Cc2cn[nH]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.
- 24822155#39266
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.993
- 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 · 24822305