Molecule card · MolClass #44870
4247734
4247734: 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
- 4247734Mitochondrial Fusion · compound_name
- MolClass ID
- 44870
- InChIKey
- MSXFMPMLWAGGAO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)N1CCOCC1)Sc3nc4nnc(C)c4(c(N)n3(c2ccc(C)c(c2)Cl))
- Standard InChI
- InChI=1S/C21H25ClN6O2S/c1-4-16(20(29)27-7-9-30-10-8-27)31-21-24-19-17(13(3)25-26-19)18(23)28(21)14-6-5-12(2)15(22)11-14/h5-6,11,16H,4,7-10,23H2,1-3H3
- Stored Murcko scaffold
- n1nc-2nc(SC[CH]N3CCOCC3)n(cc2c1)-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
- 7
- 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
- 124.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.982 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.678
- 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 · 4247734