Molecule card · MolClass #11413

1952008

1952008: 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: 11413
InChIKey: RUAYSEJQGSELPG-JRUYECLLSA-N
Canonical SMILES: C#CCOC1C=CC(OC(C)=O)C(CO)O1
Standard InChI: InChI=1S/C11H14O5/c1-3-6-14-11-5-4-9(15-8(2)13)10(7-12)16-11/h1,4-5,9-12H,6-7H2,2H3/t9-,10?,11-/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.

1952006#11411
1952010#11414
1952013#11415
1952045#11439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.19; 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 · 1952008