Molecule card · MolClass #50241
22401725
22401725: 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
- 22401725Mitochondrial Fusion · compound_name
- MolClass ID
- 50241
- InChIKey
- QOQXCJOPNGSAHK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1csc(n1)SCC(=O)NC(C)C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C21H30N2O3S2/c1-3-26-19(25)7-17-11-27-20(23-17)28-12-18(24)22-13(2)21-8-14-4-15(9-21)6-16(5-14)10-21/h11,13-16H,3-10,12H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- n1ccsc1SC[CH]NCC23CC4CC(CC(C4)C2)C3
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.607 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.515
- 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 · 22401725