Molecule card · MolClass #14443

3188238

3188238: 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: 14443
InChIKey: AIGDXPBDWVHAEC-KADLPKKJSA-N
Canonical SMILES: CCCCC(=C=CCC(O)c1ccccc1(OCCO))CC(O)c2cc(cc(c2(O))Cl)Cl
Standard InChI: InChI=1S/C25H30Cl2O5/c1-2-3-7-17(14-23(30)20-15-18(26)16-21(27)25(20)31)8-6-10-22(29)19-9-4-5-11-24(19)32-13-12-28/h4-6,9,11,15-16,22-23,28-31H,2-3,7,10,12-14H2,1H3/t8?,22-,23-/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
3188237#14442
3070716#14444
3070717#14445
3188505#14455

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 · 3188238