Molecule card · MolClass #11339

1913323

1913323: 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: 11339
InChIKey: AGENIBAZUFQYLT-RDRPBHBLSA-N
Canonical SMILES: c1ccc(cc1)c2nc3ccc(cc3(o2))N=Cc5c6ccccc6(cc4ccccc45)
Standard InChI: InChI=1S/C28H18N2O/c1-2-8-19(9-3-1)28-30-26-15-14-22(17-27(26)31-28)29-18-25-23-12-6-4-10-20(23)16-21-11-5-7-13-24(21)25/h1-18H/b29-18+
Stored Murcko scaffold: N(=Cc1c2ccccc2cc3ccccc31)c4ccc5nc(oc5c4)-c6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.172; 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 · 1913323