Molecule card · MolClass #43839
17401226
17401226: 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
- 17401226Mitochondrial Fusion · compound_name
- MolClass ID
- 43839
- InChIKey
- JTRJDESRRBKKDQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc(N)sc1(C(=O)OCC)
- Standard InChI
- InChI=1S/C9H14N2O2S/c1-3-5-6-7(8(12)13-4-2)14-9(10)11-6/h3-5H2,1-2H3,(H2,10,11)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.133
- 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 · 17401226