Molecule card · MolClass #46612
24785442
24785442: 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
- 24785442Mitochondrial Fusion · compound_name
- MolClass ID
- 46612
- InChIKey
- KIELVTIWVFRHAW-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CCc2nnc(CCC(=O)NC(C)Cc1ccsc1)o2)
- Standard InChI
- InChI=1S/C21H25N3O3S/c1-15(13-16-11-12-28-14-16)22-19(25)8-10-21-24-23-20(27-21)9-7-17-5-3-4-6-18(17)26-2/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCCc2cscc2)CCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.904
- 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 · 24785442