Molecule card · MolClass #14442

3188237

3188237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14442
InChIKey: PQCHOPIDXDKJHJ-IUVUCGPBSA-N
Canonical SMILES: COCC(=C=CCC(O)c1cccc(c1)OCCO)CC(O)c2cc(cc(c2(O))Cl)Cl
Standard InChI: InChI=1S/C23H26Cl2O6/c1-30-14-15(10-22(28)19-12-17(24)13-20(25)23(19)29)4-2-7-21(27)16-5-3-6-18(11-16)31-9-8-26/h2-3,5-6,11-13,21-22,26-29H,7-10,14H2,1H3/t4?,21-,22-/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.

3187979#14429
3187980#14430
3188112#14435
3188113#14436
3070712#14441
3188238#14443
3070716#14444
3070717#14445
3188505#14455

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 Å²; 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 · 3188237