Molecule card · MolClass #14455

3188505

3188505: 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: 14455
InChIKey: UZHMXKGLYADRRO-ZTOXERGESA-N
Canonical SMILES: CCCCC(=C=CCC(O)c1ccc(cc1)OCCO)CC(O)c2cc(cc(c2(O))Cl)Cl
Standard InChI: InChI=1S/C25H30Cl2O5/c1-2-3-5-17(14-24(30)21-15-19(26)16-22(27)25(21)31)6-4-7-23(29)18-8-10-20(11-9-18)32-13-12-28/h4,8-11,15-16,23-24,28-31H,2-3,5,7,12-14H2,1H3/t6?,23-,24-/m1/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
3188237#14442
3188238#14443
3070716#14444
3070717#14445

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.214; 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 · 3188505