Molecule card · MolClass #13306

1710491

1710491: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13306
InChIKey: SYYHFBXFRBCBKQ-UHFFFAOYSA-N
Canonical SMILES: CN1CCc4c(C1)c2ccccc2n4(c3ccccc3)
Standard InChI: InChI=1S/C18H18N2/c1-19-12-11-18-16(13-19)15-9-5-6-10-17(15)20(18)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
Stored Murcko scaffold: c1ccc(cc1)-n2c3ccccc3c4c2CCNC4

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: 1; 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: 8.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.194; 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 · 1710491