Molecule card · MolClass #11521

3107349

3107349: 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: 11521
InChIKey: QXFNMDCVTRLMTK-HFZUGTEKSA-N
Canonical SMILES: C=CCCC(=O)OC5C(OC)OC(COC(c1ccccc1)(c2ccccc2)c3ccccc3)C4OC(=O)CCC=CCCC(=O)OC45
Standard InChI: InChI=1S/C39H42O9/c1-3-4-24-32(40)48-37-36-35(46-33(41)25-16-5-6-17-26-34(42)47-36)31(45-38(37)43-2)27-44-39(28-18-10-7-11-19-28,29-20-12-8-13-21-29)30-22-14-9-15-23-30/h3,5-15,18-23,31,35-38H,1,4,16-17,24-27H2,2H3/b6-5-/t31-,35-,36+,37-,38+/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2C1CCOC2COC(c3ccccc3)(c4ccccc4)c5ccccc5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.91; 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 · 3107349