Molecule card · MolClass #52443
853113
853113: 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
- 853113Mitochondrial Fusion · compound_name
- MolClass ID
- 52443
- InChIKey
- YKHIYHCRYQWJGI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc2ccccn2
- Standard InChI
- InChI=1S/C21H32N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-4,7,11,16-17H,5-6,8-10,12-15H2,1-2H3,(H,23,27)(H,22,24,26)
- Stored Murcko scaffold
- n1ccccc1N[CH]CC[CH][N]CC2OCCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.437
- 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 · 853113