Molecule card · MolClass #51420
14743986
14743986: 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
- 14743986Mitochondrial Fusion · compound_name
- MolClass ID
- 51420
- InChIKey
- KRTJMXTZIKTTSD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c(c2C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)Cl
- Standard InChI
- InChI=1S/C21H25ClN4O4/c1-13-17(18(22)26(25-13)16-11-7-4-8-12-16)20(28)30-14(2)19(27)24-21(29)23-15-9-5-3-6-10-15/h4,7-8,11-12,14-15H,3,5-6,9-10H2,1-2H3,(H2,23,24,27,29)
- Stored Murcko scaffold
- n1cc([CH]OC[CH]N[CH]NC2CCCCC2)cn1-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
- 7
- 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
- 102.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.875
- 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 · 14743986