Molecule card · MolClass #11552

1952119

1952119: 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: 11552
InChIKey: VOIIIPPCNUZCNQ-WFYHQVSHSA-N
Canonical SMILES: COC1(C)(OC2CC(=CC(O)C2(OC1(C)(OC)))C(=O)O)
Standard InChI: InChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-10-8(14)5-7(11(15)16)6-9(10)19-12/h5,8-10,14H,6H2,1-4H3,(H,15,16)/t8?,9?,10-,12?,13?/m1/s1
Stored Murcko scaffold: O1CCOC2CC=CCC12

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.

1952115#11462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.322; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952119