Molecule card · MolClass #48738
14741814
14741814: 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
- 14741814Mitochondrial Fusion · compound_name
- MolClass ID
- 48738
- InChIKey
- YDCKBKLRILOLRJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)c3N=CN(CCc2ccccc2)C(=O)c3n4(C)
- Standard InChI
- InChI=1S/C20H19N3O2/c1-22-17-9-8-15(25-2)12-16(17)18-19(22)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2[nH]c3ccccc3c12)CCc4ccccc4
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
- 3
- 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
- 46.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.32
- 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 · 14741814