Molecule card · MolClass #12486
1696805
1696805: 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
- MolClass ID
- 12486
- InChIKey
- NISLSHYYVXZYDM-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)OCC(=O)c2ccc(O)c(C)c2(O)
- Standard InChI
- InChI=1S/C16H16O5/c1-10-14(17)7-6-13(16(10)19)15(18)9-21-12-5-3-4-11(8-12)20-2/h3-8,17,19H,9H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]c2ccccc2
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.
- 1916091#12857
- 1921196#13534
- Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1#152756
- CCCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152785
- [O-][N+](=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152794
- CC(C)(C)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152800
- Cc1cc(C)cc(OCC(=O)c2ccc(O)cc2O)c1#152809
- CCc1ccc(OCC(=O)c2cc(CC)c(O)cc2O)cc1#152819
- CCCc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1#152820
- CCc1cc(C(=O)COc2ccccc2)c(O)cc1O#152836
- COc1ccc(c(O)c1C)C(=O)COc1ccc(F)cc1#152837
- CCc1cc(c(O)cc1O)C(=O)COc1ccccc1F#152840
- CCc1cc(C(=O)COc2ccc(cc2)C(C)C)c(O)cc1O#152841
- CCc1cc(c(O)cc1O)C(=O)COc1ccc(Cl)cc1#152849
- Cc1cccc(OCC(=O)c2ccc(O)cc2O)c1#152855
- Oc1ccc(c(O)c1)C(=O)COc1ccccc1Cl#152856
- Cc1c(O)ccc(c1O)C(=O)COc1ccccc1F#152857
- Oc1ccc(C(=O)COc2ccccc2)c(O)c1O#152860
- CCc1cc(c(O)cc1O)C(=O)COc1ccc(F)cc1#152873
- Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1#152875
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1696805