Molecule card · MolClass #48653
17433628
17433628: 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
- 17433628Mitochondrial Fusion · compound_name
- MolClass ID
- 48653
- InChIKey
- AWGSHONTSWHLEI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(O)c(c1)C=2CC(=Nc3ccccc3(N=2))c4cccs4
- Standard InChI
- InChI=1S/C20H16N2O2S/c1-24-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-25-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2N=C(c3ccccc3)CC1c4sccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.944
- 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 · 17433628