Molecule card · MolClass #46747
24780262
24780262: 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
- 24780262Mitochondrial Fusion · compound_name
- MolClass ID
- 46747
- InChIKey
- VNWVFINJXVZAOF-UHFFFAOYSA-N
- Canonical SMILES
- COC(c1ccccc1)c3nnc(CCC(=O)N(C)CCCC2CCCC2)o3
- Standard InChI
- InChI=1S/C22H31N3O3/c1-25(16-8-11-17-9-6-7-10-17)20(26)15-14-19-23-24-22(28-19)21(27-2)18-12-4-3-5-13-18/h3-5,12-13,17,21H,6-11,14-16H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH][N]CCCC3CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.995
- 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 · 24780262