Molecule card · MolClass #11677

2021604

2021604: 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: 11677
InChIKey: WAMDVKVZRPPZFC-ZOIIRCJOSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCO))C2COc3ccccc3(C2(=O)))C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C27H29NO6/c1-2-32-27-19(12-8-14-29)21(22-17-33-23-13-7-6-11-20(23)25(22)30)15-24(34-27)26(31)28-16-18-9-4-3-5-10-18/h3-7,9-11,13,15,17,19,21,27,29H,2,8,12,14,16H2,1H3,(H,28,31)/t19-,21-,27+/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.

2022414#11669

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.083; 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 · 2021604