Molecule card · MolClass #39945
857686
857686: 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
- 857686Mitochondrial Fusion · compound_name
- MolClass ID
- 39945
- InChIKey
- AGBPAAIJQBXSJG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CNC(=O)c3c(C1)nc(N2CCOCC2)s3)
- Standard InChI
- InChI=1S/C13H19N3O2S/c1-13(2)7-9-10(11(17)14-8-13)19-12(15-9)16-3-5-18-6-4-16/h3-8H2,1-2H3,(H,14,17)
- Stored Murcko scaffold
- n1c(sc2[CH]NCCCc12)N3CCOCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.75
- 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 · 857686