Molecule card · MolClass #11526

1952226

1952226: 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: 11526
InChIKey: KQGCXYGJCFQFOJ-UHFFFAOYSA-N
Canonical SMILES: O=C1CCc5cc(COC(=O)CCc4cc(COC(=O)CCc3cc(COC(=O)CCc2cc(CO1)on2)on3)on4)on5
Standard InChI: InChI=1S/C28H28N4O12/c33-25-5-1-17-9-21(41-29-17)13-38-26(34)6-2-19-11-23(43-31-19)15-40-28(36)8-4-20-12-24(44-32-20)16-39-27(35)7-3-18-10-22(14-37-25)42-30-18/h9-12H,1-8,13-16H2
Stored Murcko scaffold: n1oc2cc1CC[CH]OCc3onc(c3)CC[CH]OCc4onc(c4)CC[CH]OCc5onc(c5)CC[CH]OC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 612.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.24; 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 · 1952226