Molecule card · MolClass #45495
16953574
16953574: 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
- 16953574Mitochondrial Fusion · compound_name
- MolClass ID
- 45495
- InChIKey
- IUBSYTSBYQXMHG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)C1=CC(=COC1(=N))C(=O)c2cc(C)ccc2(O)
- Standard InChI
- InChI=1S/C17H18N2O4/c1-9(2)19-17(22)13-7-11(8-23-16(13)18)15(21)12-6-10(3)4-5-14(12)20/h4-9,18,20H,1-3H3,(H,19,22)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.962
- 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 · 16953574