Molecule card · MolClass #11669

2022414

2022414: 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: 11669
InChIKey: MSENISSCKSXWTK-ROZHPIASSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))C2COc3ccccc3(C2(=O)))C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C30H35NO8/c1-2-37-30-22(12-14-35-16-17-36-15-13-32)24(25-20-38-26-11-7-6-10-23(26)28(25)33)18-27(39-30)29(34)31-19-21-8-4-3-5-9-21/h3-11,18,20,22,24,30,32H,2,12-17,19H2,1H3,(H,31,34)/t22-,24+,30-/m1/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]NCc4ccccc4

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.

2021604#11677

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.345; 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 · 2022414