Molecule card · MolClass #13335

1776747

1776747: 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: 13335
InChIKey: IOZRAWHCEMNADN-NSCUHMNNSA-N
Canonical SMILES: Cn2cc(c(C=CN1CCOCC1)n2)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H14N4O3/c1-12-8-10(14(15)16)9(11-12)2-3-13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3/b3-2+
Stored Murcko scaffold: n1[nH]ccc1C=CN2CCOCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.702; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1776747