Molecule card · MolClass #12888

1916536

1916536: 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: 12888
InChIKey: OLBUQQPDGSJGTI-UDWIEESQSA-N
Canonical SMILES: CC(=O)c1cccc(c1)N=Cc3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C19H15NO2/c1-13(21)15-6-4-7-16(11-15)20-12-18-17-8-3-2-5-14(17)9-10-19(18)22/h2-12,22H,1H3/b20-12+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)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.

1913230#11272
1912671#12492
1912673#12500
1914567#12601
1912663#12835
1912669#13242
1252-1580#24352

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.133; 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.

Xenopus Actin Polymerization
Dataset #12 · 1916536