Molecule card · MolClass #44837
862769
862769: 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
- 862769Mitochondrial Fusion · compound_name
- MolClass ID
- 44837
- InChIKey
- WWYXQYASDFTHRC-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1C(OC(=O)c1c2(OC))C=4C(=O)NC(=O)N(Cc3ccc(F)cc3)C=4(O)
- Standard InChI
- InChI=1S/C21H17FN2O7/c1-29-13-8-7-12-14(17(13)30-2)20(27)31-16(12)15-18(25)23-21(28)24(19(15)26)9-10-3-5-11(22)6-4-10/h3-8,16,26H,9H2,1-2H3,(H,23,25,28)
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1C=3[CH]N[CH]N(C3)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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 · 862769