Molecule card · MolClass #11269

1913222

1913222: 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: 11269
InChIKey: MBXGUVQOTIIEGX-UHFFFAOYSA-N
Canonical SMILES: Cc2ccccc2(OCC(=O)Nc1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C15H14N2O4/c1-11-5-2-3-8-14(11)21-10-15(18)16-12-6-4-7-13(9-12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccccc2

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.

2897831#10313
2885911#10317
874248#10647
1729986#11292
1558037#11423
1915214#12697
1585073#12707
1516059#12722
1317701#12839
1917704#13063
1507492#13129
1918361#13146
1340816#13548
1683-7085#24620
8004-5343#24941
24791756#34698
22407975#34875
17506519#35062
14729663#35314
17431855#50803

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.526; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913222