Molecule card · MolClass #13303

1919145

1919145: 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: 13303
InChIKey: UTJJADQWFXUGMK-UHFFFAOYSA-N
Canonical SMILES: COc2cc3c(cc(O)c(CC(=O)Nc1ccccc1)c3(cc2(OC)))NCc4ccccc4
Standard InChI: InChI=1S/C27H26N2O4/c1-32-25-13-20-21(14-26(25)33-2)23(28-17-18-9-5-3-6-10-18)16-24(30)22(20)15-27(31)29-19-11-7-4-8-12-19/h3-14,16,28,30H,15,17H2,1-2H3,(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Cc2ccc(NCc3ccccc3)c4ccccc42

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.442; 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 · 1919145