Molecule card · MolClass #45453
7971446
7971446: 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
- 7971446Mitochondrial Fusion · compound_name
- MolClass ID
- 45453
- InChIKey
- QUTAQYDECKJJID-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(c2ccco2)c4c(O)n3nc(C)nc3s4
- Standard InChI
- InChI=1S/C16H20N4O2S/c1-10-5-7-19(8-6-10)13(12-4-3-9-22-12)14-15(21)20-16(23-14)17-11(2)18-20/h3-4,9-10,13,21H,5-8H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3occc3)N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.119
- 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 · 7971446