Molecule card · MolClass #8845

1064-48-8

1064-48-8: 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: 8845
InChIKey: HKJKONMZMPUGHJ-BZHOXZENSA-N
Canonical SMILES: Nc3c(N=Nc1ccc(cc1)[N+](=O)[O-])c(cc4cc(c(N=Nc2ccccc2)c(O)c34)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/b26-25+,27-24+
Stored Murcko scaffold: N(=Nc1ccc2ccc(N=Nc3ccccc3)cc2c1)c4ccccc4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 264.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.381; 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.

Ames Categorization
Dataset #6 · 1064-48-8