Molecule card · MolClass #26727
4241850
4241850: 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
- 4241850Antifungal Pump Inhibitors · compound_name4241850Mitochondrial Fusion · compound_name
- MolClass ID
- 26727
- InChIKey
- UJWCMWRYXISZAE-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc(O)c3C(=O)NC(=O)N(c1ccccc1)c3(n2)
- Standard InChI
- InChI=1S/C13H9N3O4/c17-8-6-9(18)14-11-10(8)12(19)15-13(20)16(11)7-4-2-1-3-5-7/h1-6H,(H2,14,17,18)(H,15,19,20)
- Stored Murcko scaffold
- n1cccc2[CH]N[CH]N(c3ccccc3)c12
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.
- 4263977#26993
- COc1ccc(cc1)N1C(=S)NC(=O)c2cccnc12#154296
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.581
- 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 · 4241850
Mitochondrial Fusion
Dataset #19 · 4241850