Molecule card · MolClass #13272

1422759

1422759: 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: 13272
InChIKey: ULFKRZNYZOEEAO-UHFFFAOYSA-N
Canonical SMILES: O=C(OCCn1cncn1)C2Cc3ccccc3(OC2(=O))
Standard InChI: InChI=1S/C14H11N3O4/c18-13(20-6-5-17-9-15-8-16-17)11-7-10-3-1-2-4-12(10)21-14(11)19/h1-4,7-9H,5-6H2
Stored Murcko scaffold: n1cnn(c1)CCO[CH]C=2[CH]Oc3ccccc3C2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.562; 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 · 1422759