Molecule card · MolClass #14444

3070716

3070716: 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: 14444
InChIKey: WCCCPJVDAINWQX-AHHGOYETSA-N
Canonical SMILES: CC(C)C(=C=CCC(O)c1ccccc1(OCCO))CC(O)c2cc(cc(c2(O))Cl)Cl
Standard InChI: InChI=1S/C24H28Cl2O5/c1-15(2)16(12-22(29)19-13-17(25)14-20(26)24(19)30)6-5-8-21(28)18-7-3-4-9-23(18)31-11-10-27/h3-5,7,9,13-15,21-22,27-30H,8,10-12H2,1-2H3/t6?,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
3188237#14442
3188238#14443
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.58; 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 · 3070716