Molecule card · MolClass #13551

1921358

1921358: 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: 13551
InChIKey: HVTASVIOKKMCLW-UHFFFAOYSA-N
Canonical SMILES: Oc1nc(cc(n1)c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C16H12N2O/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11H,(H,17,18,19)
Stored Murcko scaffold: n1cnc(cc1-c2ccccc2)-c3ccccc3

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.

647103#11100
629427#11138
1915237#12706
1916655#12899
1252769#13699
24795194#31340
24807393#49389

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: 46.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.027; 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 · 1921358