Molecule card · MolClass #32602
14735321
14735321: 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
- 14735321Antifungal Pump Inhibitors · compound_name14735321Mitochondrial Fusion · compound_name
- MolClass ID
- 32602
- InChIKey
- MTQALLSXLREZEC-SDXDJHTJSA-N
- Canonical SMILES
- CC(C)C2=CC(=NOC(=O)c1cccc(c1)[N+](=O)[O-])C(C)=CC2(=O)
- Standard InChI
- InChI=1S/C17H16N2O5/c1-10(2)14-9-15(11(3)7-16(14)20)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15-
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=C2C=C[CH]C=C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.419
- 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 · 14735321
Mitochondrial Fusion
Dataset #19 · 14735321