Molecule card · MolClass #42869
17414673
17414673: 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
- 17414673Mitochondrial Fusion · compound_name
- MolClass ID
- 42869
- InChIKey
- CJXXFYAGYYIVCZ-KXXGJRMMSA-N
- Canonical SMILES
- N=C2C(=Cc1cccs1)C(=O)N=C3N2C(=NS3)SCc4ccccc4
- Standard InChI
- InChI=1S/C17H12N4OS3/c18-14-13(9-12-7-4-8-23-12)15(22)19-16-21(14)17(20-25-16)24-10-11-5-2-1-3-6-11/h1-9,18H,10H2/b13-9-,18-14?
- Stored Murcko scaffold
- N=1SC2=N[CH]C(=Cc3sccc3)[CH]N2C1SCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.135
- 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 · 17414673