Molecule card · MolClass #40680
14731734
14731734: 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
- 14731734Mitochondrial Fusion · compound_name
- MolClass ID
- 40680
- InChIKey
- VQKUYVMRAIGQSK-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc(c3c(n1)N(c2ccccc2)C(=S)S3)N4CCOCC4
- Standard InChI
- InChI=1S/C18H20N4OS2/c1-2-6-14-19-16(21-9-11-23-12-10-21)15-17(20-14)22(18(24)25-15)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
- Stored Murcko scaffold
- n1cnc(c2S[CH]N(c12)c3ccccc3)N4CCOCC4
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.
- 7964727#37318
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.214
- 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 · 14731734