Molecule card · MolClass #39119
24831577
24831577: 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
- 24831577Mitochondrial Fusion · compound_name
- MolClass ID
- 39119
- InChIKey
- DWGABXRXMISFEC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)[n+]3c(cn2CCSc23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C17H14ClN2S/c18-14-8-6-13(7-9-14)16-12-19-10-11-21-17(19)20(16)15-4-2-1-3-5-15/h1-9,12H,10-11H2/q+1
- Stored Murcko scaffold
- S1c2n(cc(-c3ccccc3)[n+]2-c4ccccc4)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.319
- 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 · 24831577