Molecule card · MolClass #13425

1919990

1919990: 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: 13425
InChIKey: LGEPYENCBGYEHC-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C#Cc2ccc(cc2)C5Nc6ccccc6(NC5(c4ccc(C#Cc3ccccc3)cc4))
Standard InChI: InChI=1S/C36H22N2/c1-3-9-27(10-4-1)15-17-29-19-23-31(24-20-29)35-36(38-34-14-8-7-13-33(34)37-35)32-25-21-30(22-26-32)18-16-28-11-5-2-6-12-28/h1-14,19-26H
Stored Murcko scaffold: C(#Cc1ccc(cc1)-c2nc3ccccc3nc2-c4ccc(C#Cc5ccccc5)cc4)c6ccccc6

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.22; 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 · 1919990