Molecule card · MolClass #42218
3713606
3713606: 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
- 3713606Mitochondrial Fusion · compound_name
- MolClass ID
- 42218
- InChIKey
- CPIAGDQGPJXSIH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(CC(N)=O)C2C(=O)NC(=O)S2
- Standard InChI
- InChI=1S/C12H13N3O3S/c1-7-2-4-8(5-3-7)15(6-9(13)16)11-10(17)14-12(18)19-11/h2-5,11H,6H2,1H3,(H2,13,16)(H,14,17,18)
- Stored Murcko scaffold
- S1[CH]N[CH]C1Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.35
- 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 · 3713606