Molecule card · MolClass #35837
4247461
4247461: 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
- 4247461Mitochondrial Fusion · compound_name
- MolClass ID
- 35837
- InChIKey
- ZIPVWQKDALFCRB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C3CC=C(CC3(C(=O)NCC2OCCc1ccccc12))Cl
- Standard InChI
- InChI=1S/C18H20ClNO4/c19-12-5-6-14(18(22)23)15(9-12)17(21)20-10-16-13-4-2-1-3-11(13)7-8-24-16/h1-5,14-16H,6-10H2,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- O1CCc2ccccc2C1CN[CH]C3CC=CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.242
- 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 · 4247461