Molecule card · MolClass #42179
22413830
22413830: 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
- 22413830Mitochondrial Fusion · compound_name
- MolClass ID
- 42179
- InChIKey
- LRBFOASROKHCQR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCN2C=Nc1c(cc(CC)s1)C2(=O)
- Standard InChI
- InChI=1S/C13H18N2OS/c1-3-5-6-7-15-9-14-12-11(13(15)16)8-10(4-2)17-12/h8-9H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · 22413830