Molecule card · MolClass #43933
860291
860291: 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
- 860291Mitochondrial Fusion · compound_name
- MolClass ID
- 43933
- InChIKey
- HHRAVYBSJNNLJL-PNGQTJDWSA-N
- Canonical SMILES
- COC(=O)C=C3C(=O)N(c1ccccc1)C(=C(C#N)C(=O)N2CCCCC2)S3
- Standard InChI
- InChI=1S/C20H19N3O4S/c1-27-17(24)12-16-19(26)23(14-8-4-2-5-9-14)20(28-16)15(13-21)18(25)22-10-6-3-7-11-22/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b16-12+,20-15-
- Stored Murcko scaffold
- S1[CH][CH]N(C1=C[CH]N2CCCCC2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.803
- 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 · 860291