Molecule card · MolClass #13320

1919270

1919270: 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: 13320
InChIKey: RNMLVIZPAZOGGV-WSDLNYQXSA-N
Canonical SMILES: O=C(NN=Cc1ccc(o1)c2cccc(c2)Cl)c3ccc4OCCOc4(c3)
Standard InChI: InChI=1S/C20H15ClN2O4/c21-15-3-1-2-13(10-15)17-7-5-16(27-17)12-22-23-20(24)14-4-6-18-19(11-14)26-9-8-25-18/h1-7,10-12H,8-9H2,(H,23,24)/b22-12+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N[CH]c3ccc4OCCOc4c3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.798 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.481; 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 · 1919270