Molecule card · MolClass #11429

1952032

1952032: 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: 11429
InChIKey: IKBUCZKXPWVALA-QQISPIOYSA-N
Canonical SMILES: COC2OC1COC(OC1C3OC(=O)CCC=CCC(=O)OC23)c4ccccc4
Standard InChI: InChI=1S/C21H24O8/c1-24-21-19-18(27-15(22)10-6-3-7-11-16(23)28-19)17-14(26-21)12-25-20(29-17)13-8-4-2-5-9-13/h2-5,7-9,14,17-21H,6,10-12H2,1H3/b7-3-/t14-,17-,18+,19-,20?,21+/m1/s1
Stored Murcko scaffold: O1[CH]CC=CCC[CH]OC2C1COC3COC(OC32)c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.368; 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 · 1952032