Molecule card · MolClass #11637

2121663

2121663: 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: 11637
InChIKey: BLLIIPIJZPKUEG-KBBAHBAISA-N
Canonical SMILES: COc2cccc3C(=O)c4c(O)c5CC(O)(CC(OC1CC(N)C(O)C(C)O1)c5(c(O)c4(C(=N)c23)))C(C)=O
Standard InChI: InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/t10-,14-,16-,17+,23-,27+/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.225; 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 · 2121663