Molecule card · MolClass #43973
17408884
17408884: 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
- 17408884Mitochondrial Fusion · compound_name
- MolClass ID
- 43973
- InChIKey
- PCLWTHYRGVWXHW-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1nnnc1SCC(=O)NNC(=O)C2CCCCC2
- Standard InChI
- InChI=1S/C13H22N6O2S/c1-2-8-19-13(16-17-18-19)22-9-11(20)14-15-12(21)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,20)(H,15,21)
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH]NN[CH]C2CCCCC2
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.
- 17408892#33783
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
- 127.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 17408884