Molecule card · MolClass #42339
24809625
24809625: 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
- 24809625Mitochondrial Fusion · compound_name
- MolClass ID
- 42339
- InChIKey
- LKHOSQNUTJPPBI-IEESQIRDSA-N
- Canonical SMILES
- CCCCN2C(=O)C(=CC=C1N(C)CCS1)SC2=S
- Standard InChI
- InChI=1S/C13H18N2OS3/c1-3-4-7-15-12(16)10(19-13(15)17)5-6-11-14(2)8-9-18-11/h5-6H,3-4,7-9H2,1-2H3/b10-5-,11-6-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=C2SCCN2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.664
- 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 · 24809625