Molecule card · MolClass #11647

2121729

2121729: 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: 11647
InChIKey: XFWXEJQQQBAMOL-JCSXPCGZSA-N
Canonical SMILES: CC1=C(C)[N+]([O-])=[Cu]2([N+]1([O-]))([N+]([O-])=C(C)C(C)=[N+]2([O-]))[Cu]=34([N+]([O-])C(C)=C(C)[N+]=3([O-]))([N+]([O-])=C(C)C(C)=[N+]4([O-]))
Standard InChI: InChI=1S/2C4H7N2O2.2C4H6N2O2.2Cu/c4*1-3(5-7)4(2)6-8;;/h2*5H,1-2H3;2*1-2H3;;/q2*-1;;;2*+1/b2*4-3-;;;;
Stored Murcko scaffold: C=1C=[NH+][Cu]2([NH+]1)(=[NH+]C=C[NH2+]2)[Cu]34([NH+]=CC=[NH+]3)=[NH+]C=C[NH2+]4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.014; 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 · 2121729