Molecule card · MolClass #50049
22409110
22409110: 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
- 22409110Mitochondrial Fusion · compound_name
- MolClass ID
- 50049
- InChIKey
- IKASRKNPWXWIAR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))c3cc(NC(=O)CSc2nnc(C)s2)n(n3)c4ccccc4
- Standard InChI
- InChI=1S/C23H23N5OS2/c1-14-10-16(3)19(11-15(14)2)20-12-21(28(27-20)18-8-6-5-7-9-18)24-22(29)13-30-23-26-25-17(4)31-23/h5-12H,13H2,1-4H3,(H,24,29)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]Nc2cc(nn2-c3ccccc3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.182
- 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 · 22409110