Molecule card · MolClass #11670

2019761

2019761: 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: 11670
InChIKey: GANHRKFKUXTRAF-WIOPSUGQSA-N
Canonical SMILES: CC4C(C1CC(OCCOCCO)OC(=C1)C(=O)N2CCCCCCC2)C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C28H39N3O6/c1-21-26(28(34)31(29(21)2)23-11-7-6-8-12-23)22-19-24(27(33)30-13-9-4-3-5-10-14-30)37-25(20-22)36-18-17-35-16-15-32/h6-8,11-12,19,22,25,32H,3-5,9-10,13-18,20H2,1-2H3/t22-,25+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCCCCCC2)=CC(C3=CNN([CH]3)c4ccccc4)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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.994; 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 · 2019761