Molecule card · MolClass #47189
4245470
4245470: 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
- 4245470Mitochondrial Fusion · compound_name
- MolClass ID
- 47189
- InChIKey
- VOHNDJJOUBPZPU-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)Oc1ccccc1)C(c2cccs2)N3CCOCC3
- Standard InChI
- InChI=1S/C18H22N2O3S/c1-14(19-18(21)23-15-6-3-2-4-7-15)17(16-8-5-13-24-16)20-9-11-22-12-10-20/h2-8,13-14,17H,9-12H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O([CH]NCC(c1sccc1)N2CCOCC2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.235
- 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 · 4245470