Molecule card · MolClass #14445
3070717
3070717: 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
- 14445
- InChIKey
- AYZXQHMSQBXVHY-AKCLUJIGSA-N
- Canonical SMILES
- COCC(=C=CCC(O)c1ccccc1(OCCO))CC(O)c2cc(cc(c2(O))Cl)Cl
- Standard InChI
- InChI=1S/C23H26Cl2O6/c1-30-14-15(11-21(28)18-12-16(24)13-19(25)23(18)29)5-4-7-20(27)17-6-2-3-8-22(17)31-10-9-26/h2-4,6,8,12-13,20-21,26-29H,7,9-11,14H2,1H3/t5?,20-,21-/m0/s1
- Stored Murcko scaffold
- C(=CCCc1ccccc1)=CCCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.883
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3070717