Molecule card · MolClass #11555

1913367

1913367: 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: 11555
InChIKey: GPMDFBYMHJZBTF-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)COc1nc(nc(n1)N(c2ccccc2)c3ccccc3)N4CCOCC4
Standard InChI: InChI=1S/C21H20F3N5O2/c22-21(23,24)15-31-20-26-18(28-11-13-30-14-12-28)25-19(27-20)29(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10H,11-15H2
Stored Murcko scaffold: n1cnc(nc1N(c2ccccc2)c3ccccc3)N4CCOCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.693; 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 · 1913367