Structure of molecule 8789

Molecule card · MolClass #8789

6373-74-6

6373-74-6: 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
8789
InChIKey
OMOSYYVYEGXVHK-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c3ccc(Nc2ccc(Nc1ccccc1)c(c2)S(=O)(=O)O)c(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)
Stored Murcko scaffold
c1ccc(cc1)Nc2ccc(cc2)Nc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
173.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.969
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.

  • Ames Categorization

    Dataset #6 · 6373-74-6