Molecule card · MolClass #2138
HOMOPTEROCARPIN
HOMOPTEROCARPIN: 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
- HOMOPTEROCARPINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2138
- InChIKey
- VPGIGLKLCFOWDN-RHSMWYFYSA-N
- Canonical SMILES
- COc1ccc2c(c1)OCC3c4ccc(cc4(OC23))OC
- Standard InChI
- InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2C3Oc4ccccc4C3C1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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.
Compound accumulation in C. elegans
Dataset #4 · -2.00690510602964