Molecule card · MolClass #46846
17403349
17403349: 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
- 17403349Mitochondrial Fusion · compound_name
- MolClass ID
- 46846
- InChIKey
- GUOSVWHMHFUXPT-VKAVYKQESA-N
- Canonical SMILES
- CC1CCC(CC1)=C(C#N)c2nc(cs2)C3=Cc4ccccc4(OC3(=O))
- Standard InChI
- InChI=1S/C21H18N2O2S/c1-13-6-8-14(9-7-13)17(11-22)20-23-18(12-26-20)16-10-15-4-2-3-5-19(15)25-21(16)24/h2-5,10,12-13H,6-9H2,1H3/b17-14-
- Stored Murcko scaffold
- n1c(scc1C=2[CH]Oc3ccccc3C2)C=C4CCCCC4
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.
- 17432916#46770
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.568
- 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 · 17403349