Molecule card · MolClass #41280
845512
845512: 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
- 845512Mitochondrial Fusion · compound_name
- MolClass ID
- 41280
- InChIKey
- VLQHXQRTOROOIK-SDXDJHTJSA-N
- Canonical SMILES
- CCNC(=O)CC2C(=O)N(C)C(=Nc1cccc(c1(C))Cl)S2
- Standard InChI
- InChI=1S/C15H18ClN3O2S/c1-4-17-13(20)8-12-14(21)19(3)15(22-12)18-11-7-5-6-10(16)9(11)2/h5-7,12H,4,8H2,1-3H3,(H,17,20)/b18-15-
- Stored Murcko scaffold
- [N]1[CH]CSC1=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
- 5
- 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
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.564
- 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 · 845512