Molecule card · MolClass #42703
4245485
4245485: 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
- 4245485Mitochondrial Fusion · compound_name
- MolClass ID
- 42703
- InChIKey
- YGVPQBXRLKSZQR-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(OC(=O)C(=C(O)O1)C(c2ccccc2)C(C#N)C(N)=O)
- Standard InChI
- InChI=1S/C16H16N2O5/c1-16(2)22-14(20)12(15(21)23-16)11(10(8-17)13(18)19)9-6-4-3-5-7-9/h3-7,10-11,20H,1-2H3,(H2,18,19)
- Stored Murcko scaffold
- O1[CH]C(=COC1)Cc2ccccc2
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
- 122.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.993
- 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 · 4245485