Molecule card · MolClass #12827

1915857

1915857: 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: 12827
InChIKey: RTUWGZIRXWWINU-XDHOZWIPSA-N
Canonical SMILES: Oc1ccc(cc1)C=Nc3c(nc2ccccn23)c4ccco4
Standard InChI: InChI=1S/C18H13N3O2/c22-14-8-6-13(7-9-14)12-19-18-17(15-4-3-11-23-15)20-16-5-1-2-10-21(16)18/h1-12,22H/b19-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3ccccn32)-c4occc4

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.

7976091#33769
14734146#40503
852707#42664
14723557#43280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.231; 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 · 1915857