Molecule card · MolClass #11316

1913308

1913308: 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: 11316
InChIKey: CUUZJWIEPMKVRR-VXLYETTFSA-N
Canonical SMILES: O=C(CNC(=O)c1ccccc1)NN=Cc2ccc(cc2)Br
Standard InChI: InChI=1S/C16H14BrN3O2/c17-14-8-6-12(7-9-14)10-19-20-15(21)11-18-16(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,18,22)(H,20,21)/b19-10+
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.

1913309#11318
1913311#11319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.989; 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 · 1913308