Molecule card · MolClass #11352

1913340

1913340: 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: 11352
InChIKey: JSJMWPBHPPNMQK-IZZDOVSWSA-N
Canonical SMILES: O=C(C=Cc1ccccc1)Oc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11NO4/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-11H/b11-6+
Stored Murcko scaffold: O([CH]C=Cc1ccccc1)c2ccccc2

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.

1913320#11336
1913336#11349
1913338#11351
17415432#50911

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 1913340