Molecule card · MolClass #43175
857872
857872: 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
- 857872Mitochondrial Fusion · compound_name
- MolClass ID
- 43175
- InChIKey
- ANOXMQUCIJSCQD-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1C(OC(=O)c1c2(OC))C=4C(=O)NC(=O)N(C3CCCCC3)C=4(O)
- Standard InChI
- InChI=1S/C20H22N2O7/c1-27-12-9-8-11-13(16(12)28-2)19(25)29-15(11)14-17(23)21-20(26)22(18(14)24)10-6-4-3-5-7-10/h8-10,15,24H,3-7H2,1-2H3,(H,21,23,26)
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1C=3[CH]N[CH]N(C3)C4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.897
- 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 · 857872