Molecule card · MolClass #47837
24805343
24805343: 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
- 24805343Mitochondrial Fusion · compound_name
- MolClass ID
- 47837
- InChIKey
- BRBRPRUPAFZBRK-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CC1(CCCC1)N=C(c3(cc2(OC)))SC
- Standard InChI
- InChI=1S/C16H21NO2S/c1-18-13-8-11-10-16(6-4-5-7-16)17-15(20-3)12(11)9-14(13)19-2/h8-9H,4-7,10H2,1-3H3
- Stored Murcko scaffold
- N1=Cc2ccccc2CC13CCCC3
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
- 1
- 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
- 56.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.043
- 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 · 24805343