Molecule card · MolClass #11662

2021849

2021849: 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: 11662
InChIKey: QWDLVNOGSCWDCK-SGQNLQFHSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))c2cn(C(C)=O)c3ccccc23)C(=O)N(C)CC(OC)OC
Standard InChI: InChI=1S/C29H42N2O9/c1-6-39-29-22(11-13-37-15-16-38-14-12-32)23(17-26(40-29)28(34)30(3)19-27(35-4)36-5)24-18-31(20(2)33)25-10-8-7-9-21(24)25/h7-10,17-18,22-23,27,29,32H,6,11-16,19H2,1-5H3/t22-,23-,29+/m1/s1
Stored Murcko scaffold: O1C=CC(c2c[nH]c3ccccc32)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.953; 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 · 2021849