Molecule card · MolClass #52494
847514
847514: 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
- 847514Mitochondrial Fusion · compound_name
- MolClass ID
- 52494
- InChIKey
- CDODWQHAYWCATG-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc(CN(Cc1cccs1)C(=O)C2CCCCC2)nc5c3c4CCCCc4s5
- Standard InChI
- InChI=1S/C23H27N3O2S2/c27-21-20-17-10-4-5-11-18(17)30-22(20)25-19(24-21)14-26(13-16-9-6-12-29-16)23(28)15-7-2-1-3-8-15/h6,9,12,15H,1-5,7-8,10-11,13-14H2,(H,24,25,27)
- Stored Murcko scaffold
- n1cc2c(nc1CN([CH]C3CCCCC3)Cc4sccc4)sc5c2CCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.612 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.834
- 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 · 847514