Molecule card · MolClass #52268
3712667
3712667: 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
- 3712667Mitochondrial Fusion · compound_name
- MolClass ID
- 52268
- InChIKey
- VTARJFYRXDMCGG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)C23(CC1CC(CC(O)(C1)C2)C3))Nc4ccccc4(OC(F)F)
- Standard InChI
- InChI=1S/C20H23F2NO5/c21-18(22)28-15-4-2-1-3-14(15)23-16(24)10-27-17(25)19-6-12-5-13(7-19)9-20(26,8-12)11-19/h1-4,12-13,18,26H,5-11H2,(H,23,24)
- Stored Murcko scaffold
- O([CH]C12CC3CC(CC(C3)C1)C2)C[CH]Nc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.601
- 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 · 3712667