Molecule card · MolClass #35591
3711106
3711106: 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
- 3711106Mitochondrial Fusion · compound_name
- MolClass ID
- 35591
- InChIKey
- JGPJNPWONMQLKK-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)N3C(=C1(C#N))SC2CCCCC23(O)
- Standard InChI
- InChI=1S/C13H14N2O2S/c1-8-6-11(16)15-12(9(8)7-14)18-10-4-2-3-5-13(10,15)17/h6,10,17H,2-5H2,1H3
- Stored Murcko scaffold
- S1C2=CC=C[CH]N2C3CCCCC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.094
- 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 · 3711106