Molecule card · MolClass #46604
22405898
22405898: 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
- 22405898Mitochondrial Fusion · compound_name
- MolClass ID
- 46604
- InChIKey
- BEWTVFPSCKFNFU-UYRXBGFRSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC(=Cc2c(C)ccs2)C(=O)NCc3ccncc3
- Standard InChI
- InChI=1S/C22H21N3O2S/c1-15-3-5-18(6-4-15)21(26)25-19(13-20-16(2)9-12-28-20)22(27)24-14-17-7-10-23-11-8-17/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)/b19-13-
- Stored Murcko scaffold
- n1ccc(cc1)CN[CH]C(=Cc2sccc2)N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.133
- 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 · 22405898