Molecule card · MolClass #11581

2022522

2022522: 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: 11581
InChIKey: HQEILEWBIIRKQU-ZBQRRTSWSA-N
Canonical SMILES: CCOC4OC(=CC(c2cccc1c3ccccc3(Cc12))C4(CCCO))C(=O)NCc5ccccc5
Standard InChI: InChI=1S/C31H33NO4/c1-2-35-31-26(16-9-17-33)28(19-29(36-31)30(34)32-20-21-10-4-3-5-11-21)25-15-8-14-24-23-13-7-6-12-22(23)18-27(24)25/h3-8,10-15,19,26,28,31,33H,2,9,16-18,20H2,1H3,(H,32,34)/t26-,28-,31-/m0/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=CC(c3cccc4-c5ccccc5Cc43)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.578; 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 · 2022522