Molecule card · MolClass #26179
14729935
14729935: 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
- 14729935Antifungal Pump Inhibitors · compound_name14729935Mitochondrial Fusion · compound_name
- MolClass ID
- 26179
- InChIKey
- XOPGOUFNCUZCBT-UHFFFAOYSA-N
- Canonical SMILES
- OCCC1Oc2cccnc2(NC1(=O))
- Standard InChI
- InChI=1S/C9H10N2O3/c12-5-3-7-9(13)11-8-6(14-7)2-1-4-10-8/h1-2,4,7,12H,3,5H2,(H,10,11,13)
- Stored Murcko scaffold
- n1cccc2OC[CH]Nc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.119
- 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 · 14729935
Mitochondrial Fusion
Dataset #19 · 14729935