Molecule card · MolClass #49553
24793696
24793696: 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
- 24793696Mitochondrial Fusion · compound_name
- MolClass ID
- 49553
- InChIKey
- LAMHBMMHCLQIKD-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)c1ccc(cc1)NC(NCc2ccccn2)=S
- Standard InChI
- InChI=1S/C17H21N3S/c1-3-13(2)14-7-9-15(10-8-14)20-17(21)19-12-16-6-4-5-11-18-16/h4-11,13H,3,12H2,1-2H3,(H2,19,20,21)
- Stored Murcko scaffold
- n1ccccc1CN[CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.212
- 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 · 24793696