Molecule card · MolClass #12870

1916229

1916229: 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: 12870
InChIKey: AMTZNAGLGMJMEX-ZZDPWUPLSA-N
Canonical SMILES: CNN=C1c3nn(CC(N)=O)nc3(C(=NNC)c2nn(CC(N)=O)nc12)
Standard InChI: InChI=1S/C12H16N12O2/c1-15-17-7-9-11(21-23(19-9)3-5(13)25)8(18-16-2)12-10(7)20-24(22-12)4-6(14)26/h15-16H,3-4H2,1-2H3,(H2,13,25)(H2,14,26)/b17-7-,18-8+
Stored Murcko scaffold: n1[nH]nc2cc3n[nH]nc3cc12

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 196.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.828; 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 · 1916229