Molecule card · MolClass #50753
17433246
17433246: 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
- 17433246Mitochondrial Fusion · compound_name
- MolClass ID
- 50753
- InChIKey
- VWIVVYLFOLDUDZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn3c1ccccc1c2nnc(nc23)SCC(=O)NC4=NN=C(CS4)c5ccccc5
- Standard InChI
- InChI=1S/C24H23N7OS2/c1-2-3-13-31-19-12-8-7-11-17(19)21-22(31)26-24(30-28-21)34-15-20(32)25-23-29-27-18(14-33-23)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,25,29,32)
- Stored Murcko scaffold
- n1nc2c(nc1SC[CH]NC3=NN=C(c4ccccc4)CS3)[nH]c5ccccc25
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.
- 17431950#28243
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.399
- 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 · 17433246