Molecule card · MolClass #13735

1918915

1918915: 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: 13735
InChIKey: AZNRWTSBJLOQID-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=C2C(=O)Nc1ccc(cc12)[N+](=O)[O-])C4CC34(CCC3)
Standard InChI: InChI=1S/C15H14N4O4/c20-13(10-7-15(10)4-1-5-15)18-17-12-9-6-8(19(22)23)2-3-11(9)16-14(12)21/h2-3,6,10H,1,4-5,7H2,(H,18,20)(H,16,17,21)
Stored Murcko scaffold: N(N[CH]C1CC21CCC2)=C3[CH]Nc4ccccc34

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.014; 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 · 1918915