Molecule card · MolClass #11586

2019580

2019580: 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: 11586
InChIKey: LFDDWBPNVRQWOG-AZUAARDMSA-N
Canonical SMILES: COC(=O)c1ccc(cc1)C2CC(OCCOCCO)OC(=C2)C(=O)N3CCOCC3
Standard InChI: InChI=1S/C22H29NO8/c1-27-22(26)17-4-2-16(3-5-17)18-14-19(21(25)23-6-9-28-10-7-23)31-20(15-18)30-13-12-29-11-8-24/h2-5,14,18,20,24H,6-13,15H2,1H3/t18-,20+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=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.

2022496#11867
3652102#12295
3652137#12298

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.786; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2019580