Molecule card · MolClass #41444
14743148
14743148: 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
- 14743148Mitochondrial Fusion · compound_name
- MolClass ID
- 41444
- InChIKey
- JEBRTIRDPCMMDX-VCHYOVAHSA-N
- Canonical SMILES
- O=C4OC1(CCCCC1)OC(O)=C4(C=Nc3nc2ccccc2s3)
- Standard InChI
- InChI=1S/C17H16N2O4S/c20-14-11(15(21)23-17(22-14)8-4-1-5-9-17)10-18-16-19-12-6-2-3-7-13(12)24-16/h2-3,6-7,10,20H,1,4-5,8-9H2/b18-10+
- Stored Murcko scaffold
- N(=CC=1[CH]OC2(OC1)CCCCC2)c3nc4ccccc4s3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.536
- 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 · 14743148