Molecule card · MolClass #16703
1909884
1909884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14729900Antifungal Pump Inhibitors · compound_name14729900Mitochondrial Fusion · compound_name
- MolClass ID
- 16703
- InChIKey
- ZOVIEMUEWMIIPN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)COn2c3cc(ccc3(nc2(c1cccc(c1)Cl)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H14ClN3O5/c1-2-25-16(22)10-26-20-15-9-13(21(23)24)6-7-14(15)19-17(20)11-4-3-5-12(18)8-11/h3-9H,2,10H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.415
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1909884
Antifungal Pump Inhibitors
Dataset #18 · 14729900
Mitochondrial Fusion
Dataset #19 · 14729900