Molecule card · MolClass #30295
17409946
17409946: 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
- 17409946Antifungal Pump Inhibitors · compound_name17409946Mitochondrial Fusion · compound_name
- MolClass ID
- 30295
- InChIKey
- ANSRACCRAIQCOC-DYTRJAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc(C2CCCCC2(=NOCc1cccc(F)c1))c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H18FN3O5/c20-14-5-3-4-13(10-14)12-28-21-18-7-2-1-6-16(18)17-9-8-15(22(24)25)11-19(17)23(26)27/h3-5,8-11,16H,1-2,6-7,12H2/b21-18+
- Stored Murcko scaffold
- N(OCc1ccccc1)=C2CCCCC2c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.903
- 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 · 17409946
Mitochondrial Fusion
Dataset #19 · 17409946