Molecule card · MolClass #12545

1913154

1913154: 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: 12545
InChIKey: DIKZVSNKAWTORI-UHFFFAOYSA-N
Canonical SMILES: CC1CC(O)C(C(=O)O1)C=3CC(c2cc(ccc2(O))Br)Sc4ccccc4(N=3)
Standard InChI: InChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-9,19,24-25H,10H2,1H3
Stored Murcko scaffold: N=1c2ccccc2SC(c3ccccc3)CC1C=4[CH]OC=CC4

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.

1915812#12811
1918524#13183
1920923#13509
1916405#16941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.674; 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 · 1913154