Molecule card · MolClass #13564

1921577

1921577: 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: 13564
InChIKey: DHWBPQRIUWVLJR-ZKLMZBBOSA-N
Canonical SMILES: CN3C=CC=CC3(=CC=C1C=Nc2ccccc12)
Standard InChI: InChI=1S/C16H14N2/c1-18-11-5-4-6-14(18)10-9-13-12-17-16-8-3-2-7-15(13)16/h2-12H,1H3/b13-9-,14-10+
Stored Murcko scaffold: N1=CC(=CC=C2C=CC=CN2)c3ccccc13

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.145; 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 · 1921577