Molecule card · MolClass #13066

1074133

1074133: 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: 13066
InChIKey: AIXZBGVLNVRQSS-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc2oc(nc2(c1))c5ccc(c3nc4cc(ccc4(o3))C(C)(C)C)s5
Standard InChI: InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
Stored Murcko scaffold: n1c(oc2ccccc12)-c3sc(cc3)-c4nc5ccccc5o4

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.

1917539#13023

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.753; 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 · 1074133