Molecule card · MolClass #40716
4263131
4263131: 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
- 4263131Mitochondrial Fusion · compound_name
- MolClass ID
- 40716
- InChIKey
- NRJOESYRGDWPTI-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(C(=O)Nc1ccc(O)c(c1)C(=O)O)C(O2)c3ccccc3
- Standard InChI
- InChI=1S/C18H15NO6/c20-14-7-6-11(8-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)
- Stored Murcko scaffold
- O1[CH]CC([CH]Nc2ccccc2)C1c3ccccc3
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.
- 1918593#13204
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 112.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.078
- 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 · 4263131