Molecule card · MolClass #48664
17407446
17407446: 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
- 17407446Mitochondrial Fusion · compound_name
- MolClass ID
- 48664
- InChIKey
- SPHSSXJRJZRQQP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)c2onc(CSc1cc(C)ccc1(C))c2(C(=O)O)
- Standard InChI
- InChI=1S/C18H22N2O4S/c1-4-5-8-19-17(21)16-15(18(22)23)13(20-24-16)10-25-14-9-11(2)6-7-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,21)(H,22,23)
- Stored Murcko scaffold
- n1occc1CSc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.85
- 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 · 17407446