Molecule card · MolClass #13124

1918155

1918155: 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: 13124
InChIKey: XIYFJTCZGRJABT-QGMBQPNBSA-N
Canonical SMILES: Cn3ncc(N=Cc2c(O)ccc1ccccc12)c3(C(N)=O)
Standard InChI: InChI=1S/C16H14N4O2/c1-20-15(16(17)22)13(9-19-20)18-8-12-11-5-3-2-4-10(11)6-7-14(12)21/h2-9,21H,1H3,(H2,17,22)/b18-8+
Stored Murcko scaffold: n1cc(N=Cc2cccc3ccccc23)c[nH]1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.591; 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 · 1918155