Molecule card · MolClass #46641
861461
861461: 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
- 861461Mitochondrial Fusion · compound_name
- MolClass ID
- 46641
- InChIKey
- WKZWTBJUIXXYDH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)Cn3c(NCCCO)nc2c3(C(=O)N(C)C(=O)N2(C)))Cl
- Standard InChI
- InChI=1S/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(17(21-15)20-7-4-8-25)10-11-9-12(28-3)5-6-13(11)19/h5-6,9,25H,4,7-8,10H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)Cc3ccccc3
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.31
- 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 · 861461