Molecule card · MolClass #42997
17408862
17408862: 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
- 17408862Mitochondrial Fusion · compound_name
- MolClass ID
- 42997
- InChIKey
- OMEBMIFLGJRKPD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC4(C)(NC(NC(c2(c1))C4(C(=O)Nc3ccccc3(C)))=S)
- Standard InChI
- InChI=1S/C20H21N3O3S/c1-11-6-4-5-7-14(11)21-18(24)16-17-13-10-12(25-3)8-9-15(13)26-20(16,2)23-19(27)22-17/h4-10,16-17H,1-3H3,(H,21,24)(H2,22,23,27)
- Stored Murcko scaffold
- O1c2ccccc2C3N[CH]NC1C3[CH]Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.789
- 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 · 17408862