Molecule card · MolClass #23641
ZINC14613652
ZINC14613652: 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
- ZINC14613652Metabolite Likeness · compound_name
- MolClass ID
- 23641
- InChIKey
- WKQCYNCZDDJXEK-GQKAYQJHSA-N
- Canonical SMILES
- COC1=CC(C)C2CC3OC(=O)CC4C(C)C(=O)C(O)C(C2(C)(C1(=O)))C34(C)
- Standard InChI
- InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,17-18,24H,7-8H2,1-5H3/t9-,10-,11-,12-,14+,17-,18+,20-,21+/m1/s1
- Stored Murcko scaffold
- O1[CH]CC2C[CH]CC3C4[CH]C=CCC4CC1C23
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.594
- 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.
Metabolite Likeness
Dataset #15 · ZINC14613652