Molecule card · MolClass #52186
4243859
4243859: 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
- 4243859Mitochondrial Fusion · compound_name
- MolClass ID
- 52186
- InChIKey
- ZOUXVWIOHKAXEB-UHFFFAOYSA-N
- Canonical SMILES
- COCCN1C(=O)c2ccc(cc2(NC1=S))C(=O)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C20H19N3O3S/c1-26-11-10-23-19(25)15-7-6-14(12-16(15)21-20(23)27)18(24)22-9-8-13-4-2-3-5-17(13)22/h2-7,12H,8-11H2,1H3,(H,21,27)
- Stored Murcko scaffold
- [N]1[CH]Nc2cc(ccc2[CH]1)[CH]N3c4ccccc4CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.284
- 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 · 4243859