Molecule card · MolClass #35240
14745322
14745322: 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
- 14745322Antifungal Pump Inhibitors · compound_name14745322Mitochondrial Fusion · compound_name
- MolClass ID
- 35240
- InChIKey
- VESKPKLMOONXFM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccncc1)Nc2cc(c(cc2Cl)Cl)Cl
- Standard InChI
- InChI=1S/C14H9Cl3N2O3/c15-9-5-11(17)12(6-10(9)16)19-13(20)7-22-14(21)8-1-3-18-4-2-8/h1-6H,7H2,(H,19,20)
- Stored Murcko scaffold
- n1ccc([CH]OC[CH]Nc2ccccc2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.592 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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 · 14745322
Mitochondrial Fusion
Dataset #19 · 14745322