Molecule card · MolClass #11306

1913297

1913297: 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: 11306
InChIKey: FGQAUBYZWGQYDS-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(cc1)Oc2ccc(cc2)C6(c3ccc(cc3)Oc4ccc(cc4)[N+](=O)[O-])(c7ccccc7(c5ccccc56))
Standard InChI: InChI=1S/C37H24N2O6/c40-38(41)27-13-21-31(22-14-27)44-29-17-9-25(10-18-29)37(35-7-3-1-5-33(35)34-6-2-4-8-36(34)37)26-11-19-30(20-12-26)45-32-23-15-28(16-24-32)39(42)43/h1-24H
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)C3(c4ccc(Oc5ccccc5)cc4)c6ccccc6-c7ccccc73

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.482; 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 · 1913297