Molecule card · MolClass #13114

1182042

1182042: 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: 13114
InChIKey: FUPVNCQJXDYZTF-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1C(=O)Nc3cc(ccc3(Oc2ccccc2))Cl)Cl
Standard InChI: InChI=1S/C19H13Cl2NO3/c20-12-6-8-17(23)15(10-12)19(24)22-16-11-13(21)7-9-18(16)25-14-4-2-1-3-5-14/h1-11,23H,(H,22,24)
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2N[CH]c3ccccc3

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.

1303688#13229
17434048#50737
17433846#50778
17387889#51253

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.23; 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 · 1182042