Molecule card · MolClass #37863
24789462
24789462: 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
- 24789462Mitochondrial Fusion · compound_name
- MolClass ID
- 37863
- InChIKey
- XYBREHXBDKRBLP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(CNC(=O)c1c(cnn1(C))[N+](=O)[O-])cnn2(C)
- Standard InChI
- InChI=1S/C11H14N6O3/c1-7-8(5-13-15(7)2)4-12-11(18)10-9(17(19)20)6-14-16(10)3/h5-6H,4H2,1-3H3,(H,12,18)
- Stored Murcko scaffold
- n1ccc([CH]NCc2cn[nH]c2)[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.708
- 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 · 24789462