Molecule card · MolClass #35007
17511686
17511686: 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
- 17511686Antifungal Pump Inhibitors · compound_name17511686Mitochondrial Fusion · compound_name
- MolClass ID
- 35007
- InChIKey
- DWMKFHNGYSTTPN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cnc(c3(Oc2cccc1ccccc12))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H11N3O3/c1-16-9-15-13(17(18)19)14(16)20-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3
- Stored Murcko scaffold
- n1c[nH]c(Oc2cccc3ccccc23)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.88
- 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 · 17511686
Mitochondrial Fusion
Dataset #19 · 17511686