Molecule card · MolClass #47795
4249867
4249867: 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
- 4249867Mitochondrial Fusion · compound_name
- MolClass ID
- 47795
- InChIKey
- KRDVRYMOSKBVHE-GONBZBRSSA-N
- Canonical SMILES
- ON=C1CCC(=NO)c2nn(nc12)c3ccccc3Cl
- Standard InChI
- InChI=1S/C12H10ClN5O2/c13-7-3-1-2-4-10(7)18-14-11-8(16-19)5-6-9(17-20)12(11)15-18/h1-4,19-20H,5-6H2/b16-8+,17-9+
- Stored Murcko scaffold
- n1c2[CH]CC[CH]c2nn1-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
- 2
- 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
- 95.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.65
- 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 · 4249867