Molecule card · MolClass #45407
24840285
24840285: 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
- 24840285Mitochondrial Fusion · compound_name
- MolClass ID
- 45407
- InChIKey
- JWZHTJMCSZBAJI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C4NC(=NC2=C4(CCCC2=C3SCCCS3))S
- Standard InChI
- InChI=1S/C18H20N2S3/c21-18-19-15(12-6-2-1-3-7-12)13-8-4-9-14(16(13)20-18)17-22-10-5-11-23-17/h1-3,6-7,15H,4-5,8-11H2,(H2,19,20,21)
- Stored Murcko scaffold
- N1=CNC(c2ccccc2)C3=C1C(=C4SCCCS4)CCC3
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.812
- 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 · 24840285