Molecule card · MolClass #39391
14725239
14725239: 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
- 14725239Mitochondrial Fusion · compound_name
- MolClass ID
- 39391
- InChIKey
- RMOCWUVBESRSMH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC3=NN(C(C)=O)C(C)(CS(=O)(=O)c1ccc2ccccc2(c1))S3
- Standard InChI
- InChI=1S/C18H19N3O4S2/c1-12(22)19-17-20-21(13(2)23)18(3,26-17)11-27(24,25)16-9-8-14-6-4-5-7-15(14)10-16/h4-10H,11H2,1-3H3,(H,19,20,22)
- Stored Murcko scaffold
- N=1[N]C(SC1)CSc2ccc3ccccc3c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.904
- 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 · 14725239