Molecule card · MolClass #45024
17410071
17410071: 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
- 17410071Mitochondrial Fusion · compound_name
- MolClass ID
- 45024
- InChIKey
- XZYXUWGCCNEUHX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3CC(CNC(=O)c2c(C)onc2(c1ccccc1Cl))ON=3
- Standard InChI
- InChI=1S/C18H18ClN3O5/c1-3-25-18(24)14-8-11(27-21-14)9-20-17(23)15-10(2)26-22-16(15)12-6-4-5-7-13(12)19/h4-7,11H,3,8-9H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- N=1OC(CC1)CN[CH]c2conc2-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 17410071