Molecule card · MolClass #44621
4240534
4240534: 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
- 4240534Mitochondrial Fusion · compound_name
- MolClass ID
- 44621
- InChIKey
- SOIVUTUOYXGQSS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSC2=NC4=C(C(=O)N2(Cc1ccco1))SC(N4(CCc3ccccc3))=S
- Standard InChI
- InChI=1S/C22H21N3O4S3/c1-2-28-17(26)14-31-21-23-19-18(20(27)25(21)13-16-9-6-12-29-16)32-22(30)24(19)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]C=2S[CH]N(C12)CCc3ccccc3)Cc4occc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.895
- 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 · 4240534