Molecule card · MolClass #34062
17432379
17432379: 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
- 17432379Antifungal Pump Inhibitors · compound_name17432379Mitochondrial Fusion · compound_name
- MolClass ID
- 34062
- InChIKey
- ZZRDKBQKAVQCMK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OC(=O)NCCOC(=O)N(O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C17H17ClN2O5/c1-12-3-2-4-15(11-12)25-16(21)19-9-10-24-17(22)20(23)14-7-5-13(18)6-8-14/h2-8,11,23H,9-10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- [N]([CH]OCCN[CH]Oc1ccccc1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.199
- 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 · 17432379
Mitochondrial Fusion
Dataset #19 · 17432379