Molecule card · MolClass #12873

1072643

1072643: 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: 12873
InChIKey: APAOWMPUWGJZFS-UHFFFAOYSA-N
Canonical SMILES: Nc3ncnc4oc(c1ccccc1)c(c2ccccc2)c34
Standard InChI: InChI=1S/C18H13N3O/c19-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)21-11-20-17/h1-11H,(H2,19,20,21)
Stored Murcko scaffold: n1cnc2oc(-c3ccccc3)c(-c4ccccc4)c2c1

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.

1986295#17687
CCC(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12#151322
CC(C)(C)C(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12#151323
COc1ccc(cc1)c1oc2ncnc(NCCCO)c2c1c1ccc(OC)cc1#151335

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.551; 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 · 1072643