Molecule card · MolClass #51527
14739051
14739051: 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
- 14739051Mitochondrial Fusion · compound_name
- MolClass ID
- 51527
- InChIKey
- MYVDCKYDAGPECN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)NCCN2CCOCC2))Cl
- Standard InChI
- InChI=1S/C21H24ClN3O4/c1-28-17-5-2-15(3-6-17)20(26)24-19-7-4-16(22)14-18(19)21(27)23-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,26)
- Stored Murcko scaffold
- O1CCN(CC1)CCN[CH]c2ccccc2N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.817
- 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 · 14739051