Molecule card · MolClass #13290

1919082

1919082: 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: 13290
InChIKey: BIGWHEBJLPCCRA-UHFFFAOYSA-N
Canonical SMILES: CCc2cc3C(=O)C(c1nc(C)cs1)C(Oc3(cc2(O)))C4CCCN4
Standard InChI: InChI=1S/C19H20N2O3S/c1-3-11-7-12-15(8-14(11)22)24-18(13-5-4-6-20-13)16(17(12)23)19-21-10(2)9-25-19/h7-9,13,20,22H,3-6H2,1-2H3
Stored Murcko scaffold: n1ccsc1C=2[CH]c3ccccc3OC2C4NCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.648; 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 · 1919082