Molecule card · MolClass #13737

1917258

1917258: 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: 13737
InChIKey: NOHMBBFDDJIMJA-NVNXTCNLSA-N
Canonical SMILES: CC(=NNC(=O)c1cccc(c1)Cl)c2ccc(o2)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H10ClN3O4/c1-8(11-5-6-12(21-11)17(19)20)15-16-13(18)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,18)/b15-8-
Stored Murcko scaffold: N(=Cc1occc1)N[CH]c2ccccc2

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.

Nifuroxazide#1738
1912639#11857
[O-][N+](=O)c1oc(cc1)C=NNC(=O)c1ccc(O)cc1#155421

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.252; 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 · 1917258