Molecule card · MolClass #11667

2021609

2021609: 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: 11667
InChIKey: ZBFYKSVVVJEOAR-LMSVJFOSSA-N
Canonical SMILES: CCOC3OC(=CC(C1COc2ccccc2(C1(=O)))C3(CCCO))C(=O)NC5CC4CCC5(C4)
Standard InChI: InChI=1S/C27H33NO6/c1-2-32-27-18(7-5-11-29)20(21-15-33-23-8-4-3-6-19(23)25(21)30)14-24(34-27)26(31)28-22-13-16-9-10-17(22)12-16/h3-4,6,8,14-18,20,22,27,29H,2,5,7,9-13H2,1H3,(H,28,31)/t16?,17?,18-,20-,22?,27+/m1/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]NC4CC5CCC4C5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.609; 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 · 2021609