Molecule card · MolClass #11430

1952034

1952034: 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: 11430
InChIKey: UMVQFHGWORZOMP-GEQBRROZSA-N
Canonical SMILES: C=CCCC(=O)OCC3OC(=O)CCC=CCCC(=O)OC2C3(OC1OC(C)(C)OC12)
Standard InChI: InChI=1S/C22H30O9/c1-4-5-10-15(23)26-13-14-18-19(20-21(29-18)31-22(2,3)30-20)28-17(25)12-9-7-6-8-11-16(24)27-14/h4,6-7,14,18-21H,1,5,8-13H2,2-3H3/b7-6+/t14-,18+,19-,20?,21?/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2C(OC3OCOC32)C1

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.462; 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 · 1952034