Molecule card · MolClass #28982
49737628
49737628: 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
- 49737628Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28982
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)Cc1cc([nH]n1)C(=O)N3CCCC(CO)(Cc2ccc(F)cc2(F))C3
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc([CH]N2CCCC(Cc3ccccc3)C2)[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 49737628