Molecule card · MolClass #34129
85200684
85200684: 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
- 85200684Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34129
- InChIKey
- Not recorded
- Canonical SMILES
- C=CCCC(Cc1ccc(F)cc1)C(=O)OCC(Cc2c[nH]c3ccccc23)NC(=O)C(CC=C)CC(=O)N(CCO)Cc4ccccc4
- Standard InChI
- null
- Stored Murcko scaffold
- [N]([CH]CC[CH]NC(CO[CH]CCc1ccccc1)Cc2c[nH]c3ccccc32)Cc4ccccc4
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.
- 85200309#34130
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 23
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 667.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.615
- 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 · 85200684