Molecule card · MolClass #49861
22416381
22416381: 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
- 22416381Mitochondrial Fusion · compound_name
- MolClass ID
- 49861
- InChIKey
- LWBBUCGSHRGUKW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))c3nc(N)sc3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H16N2S/c1-11-8-9-14(10-12(11)2)15-16(20-17(18)19-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19)
- Stored Murcko scaffold
- n1csc(-c2ccccc2)c1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.48
- 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 · 22416381