Molecule card · MolClass #13401

1666200

1666200: 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: 13401
InChIKey: NCZQTIRXSCXOKR-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC4Nc5ccccc5(NC4(Nc3cccc2ccccc23))
Standard InChI: InChI=1S/C26H21N5O3S/c1-17(32)27-19-13-15-20(16-14-19)35(33,34)31-26-25(29-23-10-4-5-11-24(23)30-26)28-22-12-6-8-18-7-2-3-9-21(18)22/h2-16H,1H3,(H,27,32)(H,28,29)(H,30,31)
Stored Murcko scaffold: n1c2ccccc2nc(Nc3cccc4ccccc43)c1NSc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.843; 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 · 1666200