Molecule card · MolClass #50304
17517108
17517108: 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
- 17517108Mitochondrial Fusion · compound_name
- MolClass ID
- 50304
- InChIKey
- GGPPBYVKABYENM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(NC(=O)CSc1nnc(N)s1)sc(C)c3(c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C19H20N4O3S3/c1-4-26-17(25)15-14(12-7-5-10(2)6-8-12)11(3)28-16(15)21-13(24)9-27-19-23-22-18(20)29-19/h5-8H,4,9H2,1-3H3,(H2,20,22)(H,21,24)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]Nc2scc(c2)-c3ccccc3
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.
- 22407835#50047
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 188.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.985
- 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 · 17517108