Molecule card · MolClass #11341

1913325

1913325: 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: 11341
InChIKey: KFEMFCMBGOWSRW-CPNJWEJPSA-N
Canonical SMILES: COc3cccc(C=Nc1ccc(cc1)N2CCOCC2)c3(O)
Standard InChI: InChI=1S/C18H20N2O3/c1-22-17-4-2-3-14(18(17)21)13-19-15-5-7-16(8-6-15)20-9-11-23-12-10-20/h2-8,13,21H,9-12H2,1H3/b19-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)N3CCOCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 54.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.871; 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 · 1913325