Molecule card · MolClass #7557

51325-91-8

51325-91-8: 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: 7557
InChIKey: YLYPIBBGWLKELC-RMKNXTFCSA-N
Canonical SMILES: CC2=CC(C=C(C=Cc1ccc(cc1)N(C)C)O2)=C(C#N)C#N
Standard InChI: InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3/b9-6+
Stored Murcko scaffold: O1C=C[CH]C=C1C=Cc2ccccc2

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.

51325-91-8#6710
5353671#9564
6603870#9788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.933; 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.

Ames Categorization
Dataset #6 · 51325-91-8