Molecule card · MolClass #30048
26729297
26729297: 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
- 26729297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30048
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)(C)c1n[nH]c(n1)Sc2ccc(cn2)[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc(Sc2ncccc2)[nH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 122.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.166
- 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 · 26729297