Molecule card · MolClass #45934
3715833
3715833: 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
- 3715833Mitochondrial Fusion · compound_name
- MolClass ID
- 45934
- InChIKey
- SJLSXSKURJTDII-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(c1nc(CC(=O)O)cs1)c2(OC)
- Standard InChI
- InChI=1S/C13H13NO4S/c1-17-10-5-3-4-9(12(10)18-2)13-14-8(7-19-13)6-11(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1ccsc1-c2ccccc2
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.
- 24817206#30023
- 24837644#42066
- 7969551#44445
- 24820066#45992
- 4248926#46169
- 24817072#48400
- SPB 03738#58215
- 28576#82869
- CC(=NNC(N)=S)c1csc(-c2ccccc2)n1#150890
- CCOC(=O)c1sc(nc1O)c1ccc(C)cc1#154957
- NC(=NO)c1csc(n1)c1ccc(F)cc1F#154959
- CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F#154965
- CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1#155012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 96.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.48
- 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 · 3715833