Molecule card · MolClass #33180
16953949
16953949: 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
- 16953949Antifungal Pump Inhibitors · compound_name16953949Mitochondrial Fusion · compound_name
- MolClass ID
- 33180
- InChIKey
- OIHCXEOWVZECDH-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(O)=C(C(=O)O1)C(C[N+](=O)[O-])c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H12ClNO5/c1-8-6-12(17)13(14(18)21-8)11(7-16(19)20)9-2-4-10(15)5-3-9/h2-6,11,17H,7H2,1H3
- Stored Murcko scaffold
- O1C=CC=C([CH]1)Cc2ccccc2
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
- 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
- 89.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.668
- 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 · 16953949
Mitochondrial Fusion
Dataset #19 · 16953949