Molecule card · MolClass #39143
845881
845881: 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
- 845881Mitochondrial Fusion · compound_name
- MolClass ID
- 39143
- InChIKey
- YHYHVZQHVCYBSF-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CC(c2ccccc2(O1))C(C(=O)N3)C(=O)OCc4ccccc4)
- Standard InChI
- InChI=1S/C20H19NO4/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(18(22)21-20)19(23)24-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,22)
- Stored Murcko scaffold
- O([CH]C1[CH]NC2Oc3ccccc3C1C2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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 · 845881