Molecule card · MolClass #48073
860338
860338: 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
- 860338Mitochondrial Fusion · compound_name
- MolClass ID
- 48073
- InChIKey
- SGKQXRXCSRWKCS-NWNFKSAJSA-N
- Canonical SMILES
- COC(=O)C=C3C(=O)N(c1ccccc1)C(=C(C#N)C(=O)NCc2ccco2)S3
- Standard InChI
- InChI=1S/C20H15N3O5S/c1-27-17(24)10-16-19(26)23(13-6-3-2-4-7-13)20(29-16)15(11-21)18(25)22-12-14-8-5-9-28-14/h2-10H,12H2,1H3,(H,22,25)/b16-10+,20-15+
- Stored Murcko scaffold
- o1cccc1CN[CH]C=C2S[CH][CH]N2c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.204
- 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 · 860338