Molecule card · MolClass #8859

3567-66-6

3567-66-6: 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: 8859
InChIKey: UDCKXEFJOHLCKM-VHEBQXMUSA-N
Canonical SMILES: Nc2cc(cc3cc(c(N=Nc1ccccc1)c(O)c23)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)c3ccccc3

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.

4548-53-2#3947
613-65-0#5126
3567-66-6#5611
4548-53-2#7991
613-65-0#8435
1913669#17873
49731946#26944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 196.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.371; 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 · 3567-66-6