Molecule card · MolClass #31908
14731348
14731348: 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
- 14731348Antifungal Pump Inhibitors · compound_name14731348Mitochondrial Fusion · compound_name
- MolClass ID
- 31908
- InChIKey
- WDJRKRUIMLIVHD-UHFFFAOYSA-O
- Canonical SMILES
- O=C(NC(=O)c1cc[n+]cc1)NC(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C20H17N3O2/c24-19(17-11-13-21-14-12-17)23-20(25)22-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H2,22,23,24,25)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C(N[CH]N[CH]c2cc[nH+]cc2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.588
- 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 · 14731348
Mitochondrial Fusion
Dataset #19 · 14731348