Molecule card · MolClass #12745

1915376

1915376: 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: 12745
InChIKey: ZRQUIFFSYFFJJZ-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=C2C(=O)Nc1ccccc12)C3CCCNC3
Standard InChI: InChI=1S/C14H10N4O2/c19-13(9-4-3-7-15-8-9)18-17-12-10-5-1-2-6-11(10)16-14(12)20/h1-8H,(H,18,19)(H,16,17,20)
Stored Murcko scaffold: n1cccc(c1)[CH]NN=C2[CH]Nc3ccccc23

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: 5; 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: 83.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.038; 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 · 1915376