Molecule card · MolClass #13402

1919900

1919900: 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: 13402
InChIKey: RRTSFYJDYWTIMW-YDZHTSKRSA-N
Canonical SMILES: COc1cc(ccc1(O))C=Nc2ccc(cc2)c4nc3ccc(C)cc3s4
Standard InChI: InChI=1S/C22H18N2O2S/c1-14-3-9-18-21(11-14)27-22(24-18)16-5-7-17(8-6-16)23-13-15-4-10-19(25)20(12-15)26-2/h3-13,25H,1-2H3/b23-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccc4s3

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.

1920267#13462
1921154#13527
1921664#13571
1921828#13583
1921944#13590
1922699#13662
1922766#13668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.792; 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 · 1919900