Molecule card · MolClass #11645

2121722

2121722: 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: 11645
InChIKey: OPQNCARIZFLNLF-BXZRDGIFSA-N
Canonical SMILES: COc3cc2CC(C)=CC=CC(OC)C1(O)(CC(OC(=O)N1)C(C)C4OC4(C)(C(CC(=O)N(C)c(c2)c3Cl)OC(=O)C(C)C))
Standard InChI: InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10-/t19-,23+,24-,25-,28-,31-,32+/m0/s1
Stored Murcko scaffold: [N]1[CH]CCC2OC2CC3O[CH]NC(CC=CC=CCc4cccc1c4)C3

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.

3076615#12034

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 635.146 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.96; 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 · 2121722