Molecule card · MolClass #13126

1507580

1507580: 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: 13126
InChIKey: UURYGQBHOAMMCP-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccccc1)c2ccc(cc2)N3CCCCCC3
Standard InChI: InChI=1S/C18H21NO2S/c20-22(21,17-8-4-3-5-9-17)18-12-10-16(11-13-18)19-14-6-1-2-7-15-19/h3-5,8-13H,1-2,6-7,14-15H2
Stored Murcko scaffold: S(c1ccccc1)c2ccc(cc2)N3CCCCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.547; 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 · 1507580