Molecule card · MolClass #41303
863042
863042: 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
- 863042Mitochondrial Fusion · compound_name
- MolClass ID
- 41303
- InChIKey
- MWFOQDUFIHZHGL-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc6c(C1)sc4c6(C(=O)N(c2ccccc2)c3nnc(n34)SCc5ccc(cc5)Cl)
- Standard InChI
- InChI=1S/C24H20ClN5OS2/c1-28-12-11-18-19(13-28)33-22-20(18)21(31)29(17-5-3-2-4-6-17)23-26-27-24(30(22)23)32-14-15-7-9-16(25)10-8-15/h2-10H,11-14H2,1H3
- Stored Murcko scaffold
- n1nc2N([CH]c3c(sc4c3CCNC4)-n2c1SCc5ccccc5)c6ccccc6
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.
- 24840754#29862
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.035 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.535
- 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 · 863042