Molecule card · MolClass #11374

1913388

1913388: 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: 11374
InChIKey: WNZMKZCJOFTJCK-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c4ccc(C#Cc1ccc2cc3ccccc3(cc2(c1)))cc4
Standard InChI: InChI=1S/C22H13NO2/c24-23(25)22-11-8-16(9-12-22)5-6-17-7-10-20-14-18-3-1-2-4-19(18)15-21(20)13-17/h1-4,7-15H
Stored Murcko scaffold: C(#Cc1ccc2cc3ccccc3cc2c1)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.046; 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 · 1913388