Molecule card · MolClass #48340
3712754
3712754: 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
- 3712754Mitochondrial Fusion · compound_name
- MolClass ID
- 48340
- InChIKey
- ZOILMRVXTXARLL-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)n3c(C)cc(C(=O)COC(=O)c1ccc2ncsc2(c1))c3(C)
- Standard InChI
- InChI=1S/C20H22N2O4S/c1-12-7-16(14(3)22(12)13(2)9-25-4)18(23)10-26-20(24)15-5-6-17-19(8-15)27-11-21-17/h5-8,11,13H,9-10H2,1-4H3
- Stored Murcko scaffold
- n1csc2cc([CH]OC[CH]c3cc[nH]c3)ccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.997
- 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 · 3712754