Molecule card · MolClass #45106
17410493
17410493: 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
- 17410493Mitochondrial Fusion · compound_name
- MolClass ID
- 45106
- InChIKey
- VYJAWTKATDUZFO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)Nc3c(C#N)sc(c3(c2ccccc2))SCC#N
- Standard InChI
- InChI=1S/C21H15N3OS2/c1-14-7-9-16(10-8-14)20(25)24-19-17(13-23)27-21(26-12-11-22)18(19)15-5-3-2-4-6-15/h2-10H,12H2,1H3,(H,24,25)
- Stored Murcko scaffold
- s1cc(N[CH]c2ccccc2)c(c1)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.993
- 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 · 17410493