Molecule card · MolClass #48589
16953758
16953758: 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
- 16953758Mitochondrial Fusion · compound_name
- MolClass ID
- 48589
- InChIKey
- DWBPBTKUFVCFMK-DTQAZKPQSA-N
- Canonical SMILES
- CCNC(=O)COC(=O)C1C(=C(C)N=C(C)C1(=C(O)OCC))C(=O)OCC
- Standard InChI
- InChI=1S/C18H26N2O7/c1-6-19-12(21)9-27-18(24)15-13(16(22)25-7-2)10(4)20-11(5)14(15)17(23)26-8-3/h15,22H,6-9H2,1-5H3,(H,19,21)/b16-13+
- Stored Murcko scaffold
- N=1C=CC[CH]C1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.765
- 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 · 16953758