Molecule card · MolClass #46712
22406392
22406392: 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
- 22406392Mitochondrial Fusion · compound_name
- MolClass ID
- 46712
- InChIKey
- ASNXDSHGGSKPSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(cnc(NC(=O)COC(=O)C2=NN(C)C(=O)c1ccccc12)c3Cl)Cl
- Standard InChI
- InChI=1S/C18H14Cl2N4O4/c1-9-12(19)7-21-16(14(9)20)22-13(25)8-28-18(27)15-10-5-3-4-6-11(10)17(26)24(2)23-15/h3-7H,8H2,1-2H3,(H,21,22,25)
- Stored Murcko scaffold
- n1nc([CH]OC[CH]Nc2ncccc2)c3ccccc3c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.404
- 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 · 22406392