Molecule card · MolClass #43647
4242058
4242058: 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
- 4242058Mitochondrial Fusion · compound_name
- MolClass ID
- 43647
- InChIKey
- AVSQPCDYTBQJQM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc4n(n1)c(O)c(C(c2ccco2)N3CCOCC3)s4
- Standard InChI
- InChI=1S/C14H16N4O3S/c1-9-15-14-18(16-9)13(19)12(22-14)11(10-3-2-6-21-10)17-4-7-20-8-5-17/h2-3,6,11,19H,4-5,7-8H2,1H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3occc3)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.347
- 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 · 4242058