Molecule card · MolClass #12500

1912673

1912673: 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: 12500
InChIKey: YUIYFCPUVIASRH-UDWIEESQSA-N
Canonical SMILES: N#Cc3ccccc3(N=Cc2c(O)ccc1ccccc12)
Standard InChI: InChI=1S/C18H12N2O/c19-11-14-6-2-4-8-17(14)20-12-16-15-7-3-1-5-13(15)9-10-18(16)21/h1-10,12,21H/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
1914567#12601
1912663#12835
1916536#12888
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.016; 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.

Xenopus Actin Polymerization
Dataset #12 · 1912673