Molecule card · MolClass #13283

1918971

1918971: 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: 13283
InChIKey: JKZTUTZJHSYMNO-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)Oc8ccc(C#Cc2ccc(cc2)C6Nc7ccccc7(NC6(c5ccc(C#Cc3ccc(cc3)Oc4ccccc4)cc5)))cc8
Standard InChI: InChI=1S/C48H30N2O2/c1-3-9-41(10-4-1)51-43-31-23-37(24-32-43)17-15-35-19-27-39(28-20-35)47-48(50-46-14-8-7-13-45(46)49-47)40-29-21-36(22-30-40)16-18-38-25-33-44(34-26-38)52-42-11-5-2-6-12-42/h1-14,19-34H
Stored Murcko scaffold: C(#Cc1ccc(cc1)-c2nc3ccccc3nc2-c4ccc(C#Cc5ccc(Oc6ccccc6)cc5)cc4)c7ccc(Oc8ccccc8)cc7

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 666.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 13.182; 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 · 1918971