Molecule card · MolClass #13453

1283295

1283295: 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: 13453
InChIKey: PZOKCWMXRLAGTR-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C2(CCCCC2)c3cccc(c3)Cl
Standard InChI: InChI=1S/C18H19ClO/c19-16-6-4-5-15(13-16)18(11-2-1-3-12-18)14-7-9-17(20)10-8-14/h4-10,13,20H,1-3,11-12H2
Stored Murcko scaffold: c1ccc(cc1)C2(c3ccccc3)CCCCC2

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.

843-55-0#3881
XBX 00124#81428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.796 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.835; 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 · 1283295