Molecule card · MolClass #52297
865217
865217: 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
- 865217Mitochondrial Fusion · compound_name
- MolClass ID
- 52297
- InChIKey
- ZCTBPADECTYBBN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c5nnc4n5(nc(C2COc3ccccc3(O2))s4)
- Standard InChI
- InChI=1S/C18H14N4O2S/c1-11-6-8-12(9-7-11)16-19-20-18-22(16)21-17(25-18)15-10-23-13-4-2-3-5-14(13)24-15/h2-9,15H,10H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)C4Oc5ccccc5OC4
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.
- 7966491#28010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.73
- 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 · 865217