Molecule card · MolClass #39459
11533007
11533007: 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
- 11533007Mitochondrial Fusion · compound_name
- MolClass ID
- 39459
- InChIKey
- NGZXDRGWBULKFA-VSGBNLITSA-N
- Canonical SMILES
- COc3cc4CCN(C)C5Cc1ccc(O)c(c1)Oc7cc6c(CCN(C)C6(Cc2ccc(cc2)Oc(c3(O))c45))cc7(OC)
- Standard InChI
- InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
- Stored Murcko scaffold
- O1c2cccc(c2)CC3NCCc4cccc(Oc5ccc(cc5)CC6NCCc7ccc1cc76)c43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 594.698 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.848
- 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 · 11533007