Molecule card · MolClass #36887
4252078
4252078: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4252078Mitochondrial Fusion · compound_name
- MolClass ID
- 36887
- InChIKey
- QEBPYBNSHXLFJK-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1c(O)cc(O)nc1N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C14H11N3O4/c1-16-13(20)11-9(18)7-10(19)15-12(11)17(14(16)21)8-5-3-2-4-6-8/h2-7H,1H3,(H2,15,18,19)
- Stored Murcko scaffold
- [N]1[CH]c2cccnc2N([CH]1)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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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.
Mitochondrial Fusion
Dataset #19 · 4252078