Molecule card · MolClass #43613
17509369
17509369: 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
- 17509369Mitochondrial Fusion · compound_name
- MolClass ID
- 43613
- InChIKey
- SKGFNVJFCBPWOT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC4(C)(NC(NC(c2(c1))C4(C(=O)Nc3ccc(C)cc3(C)))=S)
- Standard InChI
- InChI=1S/C21H23N3O3S/c1-11-5-7-15(12(2)9-11)22-19(25)17-18-14-10-13(26-4)6-8-16(14)27-21(17,3)24-20(28)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,28)
- 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
- 397.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.226
- 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 · 17509369