Molecule card · MolClass #45469
24818289
24818289: 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
- 24818289Mitochondrial Fusion · compound_name
- MolClass ID
- 45469
- InChIKey
- YPLHLFCUXMTKNB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NC2=CC(=C(C)OC2(=O))C(=O)OC
- Standard InChI
- InChI=1S/C16H15NO6/c1-9-12(15(19)22-3)8-13(16(20)23-9)17-14(18)10-4-6-11(21-2)7-5-10/h4-8H,1-3H3,(H,17,18)
- Stored Murcko scaffold
- O1C=CC=C([CH]1)N[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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.148
- 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 · 24818289