Molecule card · MolClass #11545

1727701

1727701: 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: 11545
InChIKey: CGUPFQBYBURSCZ-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCCCN1)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C13H11ClN2O/c14-11-6-4-10(5-7-11)13(17)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H,16,17)
Stored Murcko scaffold: n1ccccc1CN[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.

970060#10598
O=C(NCc1ccccn1)c1ccc(OCC#C)cc1#152966
CCCCC(=O)Nc1ccc(cc1)C(=O)NCc1ccccn1#152986
C=CCOc1cccc(c1)C(=O)NCc1ccccn1#152994
[O-][N+](=O)c1c(C)cccc1C(=O)NCc1ccccn1#153000
FC(F)(F)c1cccc(c1)C(=O)NCc1ccccn1#153005
CC(=C)COc1ccc(cc1)C(=O)NCc1ccccn1#153019
COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCc1ccccn1#153025
CS(=O)(=O)N(CC=C)c1ccc(cc1)C(=O)NCc1ccccn1#153099
Fc1cc(Cl)c(cc1F)C(=O)NCc1ccccn1#153111
Oc1ccccc1C(=O)NCc1ccccn1#153134

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.084; 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 · 1727701