Molecule card · MolClass #41699
17407351
17407351: 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
- 17407351Mitochondrial Fusion · compound_name
- MolClass ID
- 41699
- InChIKey
- TXUWMFIDWFWSOA-RJYAGPCLSA-N
- Canonical SMILES
- COc1ccc2OC4(C)(NC(NC(c2(c1))C4(C(=O)Nc3ccccc3))=S)
- Standard InChI
- InChI=1S/C19H19N3O3S/c1-19-15(17(23)20-11-6-4-3-5-7-11)16(21-18(26)22-19)13-10-12(24-2)8-9-14(13)25-19/h3-10,15-16H,1-2H3,(H,20,23)(H2,21,22,26)/t15?,16?,19-/m0/s1
- 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
- 369.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 · 17407351