Molecule card · MolClass #13349

1604431

1604431: 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: 13349
InChIKey: RMFVOAYUDNKBRS-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NC2Nc3ccccc3(NC2(Nc1ccc(cc1)Cl)))c4ccccc4
Standard InChI: InChI=1S/C20H15ClN4O2S/c21-14-10-12-15(13-11-14)22-19-20(24-18-9-5-4-8-17(18)23-19)25-28(26,27)16-6-2-1-3-7-16/h1-13H,(H,22,23)(H,24,25)
Stored Murcko scaffold: n1c2ccccc2nc(Nc3ccccc3)c1NSc4ccccc4

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.

1915832#12823
1919885#13399
1919978#13420
1693025#13423
1922309#13604
1604390#13651
1518366#13653
1570729#13654
1645302#13658

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.945; 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 · 1604431