Molecule card · MolClass #34045
858698
858698: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 858698Antifungal Pump Inhibitors · compound_name858698Mitochondrial Fusion · compound_name
- MolClass ID
- 34045
- InChIKey
- ZBQYNMGPZCSNQH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c2ccccc2Cl
- Standard InChI
- InChI=1S/C15H16ClF3N2O4/c1-3-25-12(22)10-11(8-6-4-5-7-9(8)16)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- [N]1[CH]NC(c2ccccc2)CC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 858698
Mitochondrial Fusion
Dataset #19 · 858698