Molecule card · MolClass #39839
22412836
22412836: 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
- 22412836Mitochondrial Fusion · compound_name
- MolClass ID
- 39839
- InChIKey
- XZTXMJVEJICLMC-UHFFFAOYSA-N
- Canonical SMILES
- OC2=CC(=O)N(c1ccccc1)C(=N2)SCC(=O)Nc3ccc5CCc4cccc3c45
- Standard InChI
- InChI=1S/C24H19N3O3S/c28-20-13-22(30)27(17-6-2-1-3-7-17)24(26-20)31-14-21(29)25-19-12-11-16-10-9-15-5-4-8-18(19)23(15)16/h1-8,11-13,28H,9-10,14H2,(H,25,29)
- Stored Murcko scaffold
- N=1C=C[CH]N(C1SC[CH]Nc2ccc3c4c2cccc4CC3)c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.63
- 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 · 22412836