Molecule card · MolClass #43297
4242982
4242982: 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
- 4242982Mitochondrial Fusion · compound_name
- MolClass ID
- 43297
- InChIKey
- KKIKJHGWFJNGAX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)NC3CSCC3(OC(=O)CCN1C(=O)c2ccccc2(C1(=O)))
- Standard InChI
- InChI=1S/C17H18N2O6S/c1-24-17(23)18-12-8-26-9-13(12)25-14(20)6-7-19-15(21)10-4-2-3-5-11(10)16(19)22/h2-5,12-13H,6-9H2,1H3,(H,18,23)
- Stored Murcko scaffold
- O([CH]CCn1cc2ccccc2c1)C3CSCC3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.501
- 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 · 4242982