Molecule card · MolClass #11391

1913203

1913203: 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: 11391
InChIKey: GWHHZJIMCOFPBI-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1cc(cc(c1N2CCCC2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C11H11N3O6/c15-11(16)8-5-7(13(17)18)6-9(14(19)20)10(8)12-3-1-2-4-12/h5-6H,1-4H2,(H,15,16)
Stored Murcko scaffold: c1ccc(cc1)N2CCCC2

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.

3214438#11707
[O-][N+](=O)c1ccc(N2CCCC2)c(OC)c1#154314
Clc1cccc(N2CCCC2)c1C#N#154397

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.256; 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 · 1913203