Molecule card · MolClass #39056
17408582
17408582: 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
- 17408582Mitochondrial Fusion · compound_name
- MolClass ID
- 39056
- InChIKey
- SMXOWEBIHZGJJH-UXBLZVDNSA-N
- Canonical SMILES
- C=CCc2cc(C=C1NC(NC1(=O))=S)cc(OC)c2(O)
- Standard InChI
- InChI=1S/C14H14N2O3S/c1-3-4-9-5-8(7-11(19-2)12(9)17)6-10-13(18)16-14(20)15-10/h3,5-7,17H,1,4H2,2H3,(H2,15,16,18,20)/b10-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N2
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.
- 1943731#17907
- 1936162#18171
- 17401935#40866
- 24787083#42631
- Clc1cccc(C=C2NC(=S)NC2=O)c1Cl#153547
- COc1cc(ccc1O)C=C1NC(=O)NC1=O#154362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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 · 17408582