Molecule card · MolClass #11411

1952006

1952006: 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: 11411
InChIKey: IUPPZLJWDOLLRS-RXTYADHFSA-N
Canonical SMILES: C#CCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
Standard InChI: InChI=1S/C13H16O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h1,5-6,11-13H,7-8H2,2-3H3/t11-,12?,13-/m0/s1
Stored Murcko scaffold: O1CC=CCC1

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.

1952008#11413
1952010#11414
1952013#11415
1952045#11439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.93; 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 · 1952006