Molecule card · MolClass #37507
14736683
14736683: 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
- 14736683Mitochondrial Fusion · compound_name
- MolClass ID
- 37507
- InChIKey
- JFUSFBAGOHIRKT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3c4c(C)nn(C2CCOC(C)(C)C2)c4(NC(=O)CS3)
- Standard InChI
- InChI=1S/C22H29N3O4S/c1-13-19-20(14-6-7-16(27-4)17(10-14)28-5)30-12-18(26)23-21(19)25(24-13)15-8-9-29-22(2,3)11-15/h6-7,10,15,20H,8-9,11-12H2,1-5H3,(H,23,26)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCOCC4
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.933
- 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 · 14736683