Molecule card · MolClass #44066
852412
852412: 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
- 852412Mitochondrial Fusion · compound_name
- MolClass ID
- 44066
- InChIKey
- YJCCENGRSFDZIM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(CC(N)=O)C2C(=O)N(C)C(=O)S2
- Standard InChI
- InChI=1S/C13H15N3O3S/c1-8-3-5-9(6-4-8)16(7-10(14)17)12-11(18)15(2)13(19)20-12/h3-6,12H,7H2,1-2H3,(H2,14,17)
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.492
- 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 · 852412