Molecule card · MolClass #51384
14745868
14745868: 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
- 14745868Mitochondrial Fusion · compound_name
- MolClass ID
- 51384
- InChIKey
- VKGRKYDGKMCICQ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc3c(C(N)=O)c2CCCCc2s3
- Standard InChI
- InChI=1S/C20H25N3O4S2/c1-3-23(4-2)29(26,27)14-9-7-8-13(12-14)19(25)22-20-17(18(21)24)15-10-5-6-11-16(15)28-20/h7-9,12H,3-6,10-11H2,1-2H3,(H2,21,24)(H,22,25)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.195
- 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 · 14745868