Molecule card · MolClass #1472
Coralyne chloride hydrate
Coralyne chloride hydrate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Coralyne chloride hydrateFlucanozole Synergizer · compound_nameCORALYNE CHLORIDECompound accumulation in C. elegans · compound_name6419900HSP90 PPI Inhibition · compound_name
- MolClass ID
- 1472
- InChIKey
- GOEJQGGEIVSVOK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2cc[n+]3c(C)c4cc(OC)c(cc4(cc3(c2(cc1(OC)))))OC
- Standard InChI
- InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1
- Stored Murcko scaffold
- c1ccc2c[n+]3ccc4ccccc4c3cc2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.568
- 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.
Flucanozole Synergizer
Dataset #3 · Coralyne chloride hydrate
Compound accumulation in C. elegans
Dataset #4 · -4.08098320579023
HSP90 PPI Inhibition
Dataset #9 · 6419900