Molecule card · MolClass #40301
842558
842558: 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
- 842558Mitochondrial Fusion · compound_name
- MolClass ID
- 40301
- InChIKey
- LGLSGALYZJZNIG-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1nncnc1N(C)C2(=O)
- Standard InChI
- InChI=1S/C7H7N5O2/c1-11-5-4(10-9-3-8-5)6(13)12(2)7(11)14/h3H,1-2H3
- Stored Murcko scaffold
- n1nc2cncnc2nc1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.541
- 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 · 842558