Molecule card · MolClass #12979

1917313

1917313: 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: 12979
InChIKey: FUFSCYGVUDTJKM-YDZHTSKRSA-N
Canonical SMILES: O=C(NN=Cc1cccc(c1)[N+](=O)[O-])c3ccccc3(OCc2cccc(c2)Br)
Standard InChI: InChI=1S/C21H16BrN3O4/c22-17-7-3-6-16(11-17)14-29-20-10-2-1-9-19(20)21(26)24-23-13-15-5-4-8-18(12-15)25(27)28/h1-13H,14H2,(H,24,26)/b23-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2OCc3ccccc3

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.

1917286#12970

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.822; 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 · 1917313