Molecule card · MolClass #11318

1913309

1913309: 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: 11318
InChIKey: SNUSMZYYTPKYMG-DNTJNYDQSA-N
Canonical SMILES: O=C(CNC(=O)c1ccccc1)NN=Cc2cc(cc(c2(O))Br)Br
Standard InChI: InChI=1S/C16H13Br2N3O3/c17-12-6-11(15(23)13(18)7-12)8-20-21-14(22)9-19-16(24)10-4-2-1-3-5-10/h1-8,23H,9H2,(H,19,24)(H,21,22)/b20-8+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CN[CH]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.

1913308#11316
1913311#11319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.1 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.46; 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 · 1913309