Molecule card · MolClass #42891
865122
865122: 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
- 865122Mitochondrial Fusion · compound_name
- MolClass ID
- 42891
- InChIKey
- WJHUOYXIBZLMEM-UHFFFAOYSA-N
- Canonical SMILES
- OC1c4ccccc4(OC1(C(=O)c2ccc(cc2Cl)Cl)n3cncn3)
- Standard InChI
- InChI=1S/C17H11Cl2N3O3/c18-10-5-6-11(13(19)7-10)15(23)17(22-9-20-8-21-22)16(24)12-3-1-2-4-14(12)25-17/h1-9,16,24H
- Stored Murcko scaffold
- n1cnn(c1)C2(Oc3ccccc3C2)[CH]c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.51
- 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 · 865122