Molecule card · MolClass #45494
17433117
17433117: 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
- 17433117Mitochondrial Fusion · compound_name
- MolClass ID
- 45494
- InChIKey
- FKKXTRANJLQERZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C=3C=C(NC(=O)c1ccccc1)C(=O)OC=3(C2))
- Standard InChI
- InChI=1S/C18H17NO4/c1-18(2)9-14(20)12-8-13(17(22)23-15(12)10-18)19-16(21)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]C(=CC=2[CH]CCCC12)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.096
- 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 · 17433117