Molecule card · MolClass #47674
850688
850688: 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
- 850688Mitochondrial Fusion · compound_name
- MolClass ID
- 47674
- InChIKey
- TWGRPINEMHOQLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc4nnc3N(C1CCCCC1)C(=O)c2ccccc2n34)OC5CCCCC5
- Standard InChI
- InChI=1S/C23H28N4O3S/c28-20(30-17-11-5-2-6-12-17)15-31-23-25-24-22-26(16-9-3-1-4-10-16)21(29)18-13-7-8-14-19(18)27(22)23/h7-8,13-14,16-17H,1-6,9-12,15H2
- Stored Murcko scaffold
- n1nc2n(c1SC[CH]OC3CCCCC3)-c4ccccc4[CH]N2C5CCCCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.114
- 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 · 850688