Molecule card · MolClass #47587
3712395
3712395: 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
- 3712395Mitochondrial Fusion · compound_name
- MolClass ID
- 47587
- InChIKey
- XIKIBVCKIITEPL-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c2cccc1c(ccc3(c12))NC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C18H20N2O2/c1-5-20-14-10-9-13(19-17(22)18(2,3)4)11-7-6-8-12(15(11)14)16(20)21/h6-10H,5H2,1-4H3,(H,19,22)
- Stored Murcko scaffold
- [N]1[CH]c2cccc3cccc1c23
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.803
- 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 · 3712395