Molecule card · MolClass #42159
4243841
4243841: 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
- 4243841Mitochondrial Fusion · compound_name
- MolClass ID
- 42159
- InChIKey
- LHYHUQOPRZPKNJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN4C(=O)c1c(ccs1)N(CC2=CC(=O)N3C=CC=CC3(=N2))C4(=O))NCc5ccco5
- Standard InChI
- InChI=1S/C23H19N5O5S/c29-19(24-13-16-4-3-10-33-16)6-9-27-22(31)21-17(7-11-34-21)28(23(27)32)14-15-12-20(30)26-8-2-1-5-18(26)25-15/h1-5,7-8,10-12H,6,9,13-14H2,(H,24,29)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4sccc43)CC[CH]NCc5occc5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.688
- 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 · 4243841