Molecule card · MolClass #11587

2021135

2021135: 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: 11587
InChIKey: XGXSCRWMSNTGKS-RLWLMLJZSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(CCO)CCOC2CC(C=C(O2)C(=O)NCc3ccc(F)cc3)C(C)C
Standard InChI: InChI=1S/C27H35FN2O7S/c1-19(2)21-16-25(27(32)29-18-20-4-6-22(28)7-5-20)37-26(17-21)36-15-13-30(12-14-31)38(33,34)24-10-8-23(35-3)9-11-24/h4-11,16,19,21,26,31H,12-15,17-18H2,1-3H3,(H,29,32)/t21-,26+/m1/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=CCCC1OCCNSc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.361; 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 · 2021135