Molecule card · MolClass #52118
4257251
4257251: 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
- 4257251Mitochondrial Fusion · compound_name
- MolClass ID
- 52118
- InChIKey
- VKJQSKYBNZRRAY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc1n3(c(cs1)c2ccccc2))Nc4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C20H16N4O3S2/c25-18(21-14-6-7-16-17(10-14)27-9-8-26-16)12-29-20-23-22-19-24(20)15(11-28-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,25)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccc3OCCOc3c2)n4c1scc4-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.606
- 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 · 4257251