Molecule card · MolClass #29767
24823184
24823184: 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
- 24823184Antifungal Pump Inhibitors · compound_name24823184Mitochondrial Fusion · compound_name
- MolClass ID
- 29767
- InChIKey
- PFRGBIMYBUYCDL-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(c4c(c1)[n+]([O-])n(c2ccccc2)c4(Nc3ccccc3))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H13N5O5/c25-22-16-11-15(23(26)27)12-17(24(28)29)18(16)19(20-13-7-3-1-4-8-13)21(22)14-9-5-2-6-10-14/h1-12,20H
- Stored Murcko scaffold
- c1ccc(cc1)Nc2c3ccccc3[nH+]n2-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.421
- 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 · 24823184
Mitochondrial Fusion
Dataset #19 · 24823184