Molecule card · MolClass #12650

1278146

1278146: 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: 12650
InChIKey: KRUQWYDKZIPVBX-UHFFFAOYSA-N
Canonical SMILES: O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C26H19NO5S/c28-25(20-10-4-1-5-11-20)27(33(30,31)24-14-8-3-9-15-24)22-16-18-23(19-17-22)32-26(29)21-12-6-2-7-13-21/h1-19H
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc(cc2)N(Sc3ccccc3)[CH]c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.684; 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 · 1278146