Molecule card · MolClass #44762
14722268
14722268: 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
- 14722268Mitochondrial Fusion · compound_name
- MolClass ID
- 44762
- InChIKey
- GRSNZIXTAIBHDL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C6(Cc1ccccc1)(NC(c2ccccc2(C))C5C(=O)N(c3ccc4OCOc4(c3))C(=O)C56)
- Standard InChI
- InChI=1S/C29H26N2O6/c1-17-8-6-7-11-20(17)25-23-24(29(30-25,28(34)35-2)15-18-9-4-3-5-10-18)27(33)31(26(23)32)19-12-13-21-22(14-19)37-16-36-21/h3-14,23-25,30H,15-16H2,1-2H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N3[CH]C4C([CH]3)C(NC4c5ccccc5)Cc6ccccc6
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.982
- 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 · 14722268