Molecule card · MolClass #50889
17414742
17414742: 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
- 17414742Mitochondrial Fusion · compound_name
- MolClass ID
- 50889
- InChIKey
- VSMZBPALOAPLPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(=O)CCC(=O)OCC(=O)c2ccc(cc2)Oc3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C26H24N2O7/c1-17-3-6-20(15-18(17)2)27-25(30)13-14-26(31)34-16-24(29)19-4-9-22(10-5-19)35-23-11-7-21(8-12-23)28(32)33/h3-12,15H,13-14,16H2,1-2H3,(H,27,30)
- Stored Murcko scaffold
- O([CH]CC[CH]Nc1ccccc1)C[CH]c2ccc(Oc3ccccc3)cc2
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.
No other molecules currently have this stored scaffold.
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.575
- 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 · 17414742