Molecule card · MolClass #50685
17504449
17504449: 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
- 17504449Mitochondrial Fusion · compound_name
- MolClass ID
- 50685
- InChIKey
- BPHDPFDYLPFBTP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C3=C4C=C(O)C(=O)C=C4(Oc2cc(O)c(O)cc23)
- Standard InChI
- InChI=1S/C21H16O7/c1-26-10-3-4-18(27-2)11(5-10)21-12-6-14(22)16(24)8-19(12)28-20-9-17(25)15(23)7-13(20)21/h3-9,22-24H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2=C(c3ccccc3)c4ccccc14
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.457
- 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 · 17504449