Molecule card · MolClass #11579

2021698

2021698: 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: 11579
InChIKey: IZTUHRGAVAPBIC-SWYRRKHMSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccccc1)C2(CCOCCOCCO))C(=O)Nc3ccccc3(N)
Standard InChI: InChI=1S/C26H34N2O6/c1-2-33-26-20(12-14-31-16-17-32-15-13-29)21(19-8-4-3-5-9-19)18-24(34-26)25(30)28-23-11-7-6-10-22(23)27/h3-11,18,20-21,26,29H,2,12-17,27H2,1H3,(H,28,30)/t20-,21+,26+/m1/s1
Stored Murcko scaffold: O1C([CH]Nc2ccccc2)=CC(c3ccccc3)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.

2020618#11574
24841587#34545
24841584#48891
24841521#48892

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.651; 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 · 2021698