Molecule card · MolClass #51096
17409257
17409257: 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
- 17409257Mitochondrial Fusion · compound_name
- MolClass ID
- 51096
- InChIKey
- UQAZYJMSFKAQAG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc1ccc(cc1)c4nc(NC(=O)C3C2CCC(O2)C3(C(=O)O))sc4(C)
- Standard InChI
- InChI=1S/C22H26N2O4S/c1-3-4-5-13-6-8-14(9-7-13)19-12(2)29-22(23-19)24-20(25)17-15-10-11-16(28-15)18(17)21(26)27/h6-9,15-18H,3-5,10-11H2,1-2H3,(H,26,27)(H,23,24,25)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C3CC4OC3CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.292
- 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 · 17409257