Molecule card · MolClass #11676

2020585

2020585: 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: 11676
InChIKey: DBBJXKUKXHQUEX-APWZRJJASA-N
Canonical SMILES: CC(C)C1CC(OCCOCCO)OC(=C1)C(=O)NCCCN2CCCC2(=O)
Standard InChI: InChI=1S/C20H34N2O6/c1-15(2)16-13-17(28-19(14-16)27-12-11-26-10-9-23)20(25)21-6-4-8-22-7-3-5-18(22)24/h13,15-16,19,23H,3-12,14H2,1-2H3,(H,21,25)/t16-,19+/m1/s1
Stored Murcko scaffold: O1C([CH]NCCCN2[CH]CCC2)=CCCC1

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.

2021935#11681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.177; 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 · 2020585