Molecule card · MolClass #11472

1913318

1913318: 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: 11472
InChIKey: YQNSTSVPCJTWSA-UHFFFAOYSA-N
Canonical SMILES: O=C4c1ccccc1C(=O)N4(CCNCCN3C(=O)c2ccccc2C3(=O))
Standard InChI: InChI=1S/C20H17N3O4/c24-17-13-5-1-2-6-14(13)18(25)22(17)11-9-21-10-12-23-19(26)15-7-3-4-8-16(15)20(23)27/h1-8,21H,9-12H2
Stored Murcko scaffold: c1ccc2cn(cc2c1)CCNCCn3cc4ccccc4c3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.672; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913318