Molecule card · MolClass #51393
14745891
14745891: 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
- 14745891Mitochondrial Fusion · compound_name
- MolClass ID
- 51393
- InChIKey
- AGCFGMRJYNGOCI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnnn2(c1ccccc1))NCc3cccs3
- Standard InChI
- InChI=1S/C14H13N5OS2/c20-13(15-9-12-7-4-8-21-12)10-22-14-16-17-18-19(14)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,20)
- Stored Murcko scaffold
- n1nc(SC[CH]NCc2sccc2)n(n1)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.207
- 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 · 14745891