Molecule card · MolClass #11301

1913202

1913202: 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: 11301
InChIKey: PLGKXEPYTSSYAC-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(C(=O)c1ccccc1)Sc2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C21H17NO2S/c23-19(16-10-4-1-5-11-16)21(25-18-14-8-3-9-15-18)22-20(24)17-12-6-2-7-13-17/h1-15,21H,(H,22,24)
Stored Murcko scaffold: S(c1ccccc1)C([CH]c2ccccc2)N[CH]c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.985; 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 · 1913202