Molecule card · MolClass #45049
863353
863353: 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
- 863353Mitochondrial Fusion · compound_name
- MolClass ID
- 45049
- InChIKey
- YTSHXJRXICEGKH-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c2c1CCC(Cc1sc2n3c4(nnc3SCC(N)=O))C(C)(C)C
- Standard InChI
- InChI=1S/C18H23N5O2S2/c1-18(2,3)9-5-6-10-11(7-9)27-15-13(10)14(25)22(4)16-20-21-17(23(15)16)26-8-12(19)24/h9H,5-8H2,1-4H3,(H2,19,24)
- Stored Murcko scaffold
- n1nc2ncc3c(sc4c3CCCC4)n2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.714
- 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 · 863353