Molecule card · MolClass #11418

1952018

1952018: 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: 11418
InChIKey: DCZRWALRPDXWDP-JEVOJNTISA-N
Canonical SMILES: C#CC(OC1C=CC(OC(C)=O)C(COC(C)=O)O1)c2ccccc2
Standard InChI: InChI=1S/C19H20O6/c1-4-16(15-8-6-5-7-9-15)24-19-11-10-17(23-14(3)21)18(25-19)12-22-13(2)20/h1,5-11,16-19H,12H2,2-3H3/t16?,17-,18?,19-/m0/s1
Stored Murcko scaffold: O(Cc1ccccc1)C2OCCC=C2

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.

1952020#11419

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.505; 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 · 1952018