Molecule card · MolClass #51077
17410322
17410322: 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
- 17410322Mitochondrial Fusion · compound_name
- MolClass ID
- 51077
- InChIKey
- KLGVIRZZGLETAQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)Cl)c2csc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C16H11ClN2OS/c17-12-7-4-8-13(9-12)18-15(20)14-10-21-16(19-14)11-5-2-1-3-6-11/h1-10H,(H,18,20)
- Stored Murcko scaffold
- n1c(csc1-c2ccccc2)[CH]Nc3ccccc3
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
- 3
- 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
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.084
- 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 · 17410322