Molecule card · MolClass #42955
860305
860305: 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
- 860305Mitochondrial Fusion · compound_name
- MolClass ID
- 42955
- InChIKey
- VCRWHFFSQUYIOM-DDCYPFOISA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=C2N(c1ccccc1)C(=O)C(=CC(=O)OC)S2
- Standard InChI
- InChI=1S/C17H14N2O5S/c1-3-24-17(22)12(10-18)16-19(11-7-5-4-6-8-11)15(21)13(25-16)9-14(20)23-2/h4-9H,3H2,1-2H3/b13-9-,16-12+
- Stored Murcko scaffold
- S1[CH][CH]N([CH]1)c2ccccc2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.751
- 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 · 860305