Molecule card · MolClass #36441
17513802
17513802: 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
- 17513802Mitochondrial Fusion · compound_name
- MolClass ID
- 36441
- InChIKey
- IOVRIZRQYZFDPK-UDWIEESQSA-N
- Canonical SMILES
- CC=3C(N=Cc1ccc(cc1)Cl)C(=O)N(c2ccccc2)[N+]=3(C)
- Standard InChI
- InChI=1S/C18H17ClN3O/c1-13-17(20-12-14-8-10-15(19)11-9-14)18(23)22(21(13)2)16-6-4-3-5-7-16/h3-12,17H,1-2H3/q+1/b20-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)C2C=[NH+]N([CH]2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.07
- 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 · 17513802