Molecule card · MolClass #26264
848733
848733: 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
- 848733Antifungal Pump Inhibitors · compound_name848733Mitochondrial Fusion · compound_name
- MolClass ID
- 26264
- InChIKey
- BFDLSHLXBHXSKG-UHFFFAOYSA-N
- Canonical SMILES
- OCc1cn(nn1)C=3C(NC(=O)c2ccccc2)OC(=O)C=3Cl
- Standard InChI
- InChI=1S/C14H11ClN4O4/c15-10-11(19-6-9(7-20)17-18-19)13(23-14(10)22)16-12(21)8-4-2-1-3-5-8/h1-6,13,20H,7H2,(H,16,21)
- Stored Murcko scaffold
- n1nn(cc1)C2=C[CH]OC2N[CH]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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.715 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.04
- 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 · 848733
Mitochondrial Fusion
Dataset #19 · 848733