Molecule card · MolClass #11549

1952052

1952052: 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: 11549
InChIKey: JZENRQIEFATLFL-GHRJBCJXSA-N
Canonical SMILES: COc1ccc(cc1)COCCCC(C=CC(O)COc2ccc(cc2)OC)C(=O)OC
Standard InChI: InChI=1S/C25H32O7/c1-28-22-10-6-19(7-11-22)17-31-16-4-5-20(25(27)30-3)8-9-21(26)18-32-24-14-12-23(29-2)13-15-24/h6-15,20-21,26H,4-5,16-18H2,1-3H3/b9-8+/t20-,21+/m1/s1
Stored Murcko scaffold: O(c1ccccc1)CCC=CCCCCOCc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.126; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952052