Molecule card · MolClass #13583

1921828

1921828: 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: 13583
InChIKey: AAOQDMWEDISTGV-ZVHZXABRSA-N
Canonical SMILES: COc4ccc(C=Nc1ccc(cc1)c3nc2ccc(C)cc2s3)cc4(OC)
Standard InChI: InChI=1S/C23H20N2O2S/c1-15-4-10-19-22(12-15)28-23(25-19)17-6-8-18(9-7-17)24-14-16-5-11-20(26-2)21(13-16)27-3/h4-14H,1-3H3/b24-14+
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.

1919900#13402
1920267#13462
1921154#13527
1921664#13571
1921944#13590
1922699#13662
1922766#13668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.195; 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 · 1921828