Molecule card · MolClass #11680

2022567

2022567: 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: 11680
InChIKey: XFUPDRLLBIDKGG-JMUYFFGJSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccc(cc1)C(=O)OC)C2(CCCO))C(=O)N7CCc3cc(OC)c(cc3C7(CC4CC5c6cc(OC)c(cc6(CCN5(CC4(CC))))OC))OC
Standard InChI: InChI=1S/C48H62N2O10/c1-8-29-28-49-18-16-32-23-41(54-3)43(56-5)26-37(32)39(49)21-34(29)22-40-38-27-44(57-6)42(55-4)24-33(38)17-19-50(40)46(52)45-25-36(30-12-14-31(15-13-30)47(53)58-7)35(11-10-20-51)48(60-45)59-9-2/h12-15,23-27,29,34-36,39-40,48,51H,8-11,16-22,28H2,1-7H3/t29-,34+,35-,36-,39-,40+,48-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCc3ccccc3C2CC4CCN5CCc6ccccc6C5C4)=CC(c7ccccc7)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 827.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.02; 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 · 2022567