Molecule card · MolClass #11567

1913327

1913327: 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: 11567
InChIKey: SLZJHDUTRRYHEG-UPHRSURJSA-N
Canonical SMILES: O=C(NC1NNC(N1)C2NNC(NC(=O)C(F)(F)F)N2)C(F)(F)F
Standard InChI: InChI=1S/C8H2F6N8O2/c9-7(10,11)3(23)17-5-15-1(19-21-5)2-16-6(22-20-2)18-4(24)8(12,13)14/h(H,15,17,23)(H,16,18,24)/b2-1-
Stored Murcko scaffold: N1=NC(N=C1)=C2N=NC=N2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.145 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.252; 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 · 1913327