Molecule card · MolClass #11659

2021323

2021323: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11659
InChIKey: FGCXZXVUKUTVJF-MFIBOOTFSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(CCO)CCOC2CC(C=C(O2)C(=O)NCc3ccc(cc3)C(=O)Nc4ccccc4(N))c5cn(C(C)=O)c6ccccc56
Standard InChI: InChI=1S/C41H43N5O9S/c1-27(48)46-26-34(33-7-3-6-10-37(33)46)30-23-38(41(50)43-25-28-11-13-29(14-12-28)40(49)44-36-9-5-4-8-35(36)42)55-39(24-30)54-22-20-45(19-21-47)56(51,52)32-17-15-31(53-2)16-18-32/h3-18,23,26,30,39,47H,19-22,24-25,42H2,1-2H3,(H,43,50)(H,44,49)/t30-,39+/m1/s1
Stored Murcko scaffold: O1C([CH]NCc2ccc(cc2)[CH]Nc3ccccc3)=CC(c4c[nH]c5ccccc54)CC1OCCNSc6ccccc6

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 781.876 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.238; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2021323