Molecule card · MolClass #11627

2121626

2121626: 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: 11627
InChIKey: FAYFFRUYRMMPAX-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(CC(C)(C)N1)=[N+]2[N-]C(N)=[S+][Ni-2]23([N+]([N-]C(N)=[S+]3)=C4CC(C)(C)NC(C)(C)C4))
Standard InChI: InChI=1S/2C10H19N4S.Ni/c2*1-9(2)5-7(12-13-8(11)15)6-10(3,4)14-9;/h2*14H,5-6H2,1-4H3,(H2,11,15);
Stored Murcko scaffold: [N-]1C=[S+][Ni-2]2([S+]=C[N-][N+]2=C3CCNCC3)[N+]1=C4CCNCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.188; 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 · 2121626