Molecule card · MolClass #46975
863505
863505: 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
- 863505Mitochondrial Fusion · compound_name
- MolClass ID
- 46975
- InChIKey
- YNDRAOWBGFVAOO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)c(C(=O)CN2CCC3(CC2)(OCCO3))c(C)n4(C)
- Standard InChI
- InChI=1S/C20H26N2O4/c1-14-19(16-12-15(24-3)4-5-17(16)21(14)2)18(23)13-22-8-6-20(7-9-22)25-10-11-26-20/h4-5,12H,6-11,13H2,1-3H3
- Stored Murcko scaffold
- O1CCOC12CCN(C[CH]c3c[nH]c4ccccc34)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 863505