Molecule card · MolClass #12627

1661386

1661386: 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: 12627
InChIKey: RNNAZOQXNOLIGU-UHFFFAOYSA-N
Canonical SMILES: CCc1cc2C(=O)C(COc2(cc1(O)))c4nc3ccccc3s4
Standard InChI: InChI=1S/C18H13NO3S/c1-2-10-7-11-15(8-14(10)20)22-9-12(17(11)21)18-19-13-5-3-4-6-16(13)23-18/h3-9,20H,2H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)C3=COc4ccccc4[CH]3

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.

1922573#13646
1924939#18200

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1661386