Molecule card · MolClass #36442
865418
865418: 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
- 865418Mitochondrial Fusion · compound_name
- MolClass ID
- 36442
- InChIKey
- YWBYDNKDUSJGHK-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=2C(CC(=O)N3CN(Cc1ccco1)CSC=23)c5cccc4ccccc45
- Standard InChI
- InChI=1S/C23H19N3O2S/c24-12-21-20(19-9-3-6-16-5-1-2-8-18(16)19)11-22(27)26-14-25(15-29-23(21)26)13-17-7-4-10-28-17/h1-10,20H,11,13-15H2
- Stored Murcko scaffold
- o1cccc1CN2CSC3=CC(c4cccc5ccccc54)C[CH]N3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.688
- 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 · 865418